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Molecule
5-[6-[(4-Methyl-1-Piperazinyl)Methyl]-1H-Benzimidazol-1-Yl]-3-[(1R)-1-[2-(Trifluoromethyl)Phenyl]Ethoxy]-2-Thiophenecarboxamide
CAS: 929095-18-1 · C27H28F3N5O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 929095-18-1
- Molecular Formula
- C27H28F3N5O2S
- Molecular Mass
- 543.62 g/mol
Identifiers
CAS Registry Number
929095-18-1
SMILES
C[C@@H](Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChI Key
ZHJGWYRLJUCMRT-QGZVFWFLSA-N
InChI
InChI=1S/C27H28F3N5O2S/c1-17(19-5-3-4-6-20(19)27(28,29)30)37-23-14-24(38-25(23)26(31)36)35-16-32-21-8-7-18(13-22(21)35)15-34-11-9-33(2)10-12-34/h3-8,13-14,16-17H,9-12,15H2,1-2H3,(H2,31,36)/t17-/m1/s1
Names and Synonyms
- 5-[6-[(4-Methyl-1-Piperazinyl)Methyl]-1H-Benzimidazol-1-Yl]-3-[(1R)-1-[2-(Trifluoromethyl)Phenyl]Ethoxy]-2-Thiophenecarboxamide Synonym
- 2-Thiophenecarboxamide, 5-[6-[(4-methyl-1-piperazinyl)methyl]-1H-benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]- Synonym
- 5-[6-[(4-Methyl-1-piperazinyl)methyl]-1H-benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]-2-thiophenecarboxamide Synonym
- 5-[6-[(4-Methylpiperazin-1-yl)methyl]-1H-benzimidazol-1-yl]-3-[[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]oxy]thiophene-2-carboxamide Synonym
- GSK 461364 Synonym
- GSK 461364A Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 543.62 g/mol | CAS Common Chemistry |
| 543.6150000000004 g/mol | RDKit | |
| 543.615 g/mol | RDKit | |
| 546.509 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N)C=1SC(=CC1OC(C=2C=CC=CC2C(F)(F)F)C)N3C=NC=4C=CC(=CC43)CN5CCN(C)CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C27H28F3N5O2S/c1-17(19-5-3-4-6-20(19)27(28,29)30)37-23-14-24(38-25(23)26(31)36)35-16-32-21-8-7-18(13-22(21)35)15-34-11-9-33(2)10-12-34/h3-8,13-14,16-17H,9-12,15H2,1-2H3,(H2,31,36)/t17-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZHJGWYRLJUCMRT-QGZVFWFLSA-N | CAS Common Chemistry |
| Name | 5-[6-[(4-Methyl-1-piperazinyl)methyl]-1H-benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]-2-thiophenecarboxamide | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 76.62 Ų | RDKit |
| 82.7 Ų | chempirical lib | |
| LogP | 5.092100000000005 | RDKit |
| 5.0921 | RDKit | |
| 4.86 | chempirical lib | |
| Molar Refractivity | 140.72589999999994 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| Exact Mass | 543.191580796 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 543.62 g/mol. Edit any field — others recompute live.
