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Molecule
3-Chloro-N-[Trans-4-(Methylamino)Cyclohexyl]-N-[[3-(4-Pyridinyl)Phenyl]Methyl]Benzo[B]Thiophene-2-Carboxamide
CAS: 912545-86-9 · C28H28ClN3OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 912545-86-9
- Molecular Formula
- C28H28ClN3OS
- Molecular Mass
- 490.07 g/mol
Identifiers
CAS Registry Number
912545-86-9
SMILES
CN[C@H]1CC[C@H](N(Cc2cccc(-c3ccncc3)c2)C(=O)c2sc3ccccc3c2Cl)CC1
InChI Key
VFSUUTYAEQOIMW-YHBQERECNA-N
InChI
InChI=1/C28H28ClN3OS/c1-30-22-9-11-23(12-10-22)32(28(33)27-26(29)24-7-2-3-8-25(24)34-27)18-19-5-4-6-21(17-19)20-13-15-31-16-14-20/h2-8,13-17,22-23,30H,9-12,18H2,1H3/t22-,23-
Names and Synonyms
- 3-Chloro-N-[Trans-4-(Methylamino)Cyclohexyl]-N-[[3-(4-Pyridinyl)Phenyl]Methyl]Benzo[B]Thiophene-2-Carboxamide Synonym
- Benzo[b]thiophene-2-carboxamide, 3-chloro-N-[trans-4-(methylamino)cyclohexyl]-N-[[3-(4-pyridinyl)phenyl]methyl]- Synonym
- 3-Chloro-N-[trans-4-(methylamino)cyclohexyl]-N-[[3-(4-pyridinyl)phenyl]methyl]benzo[b]thiophene-2-carboxamide Synonym
- SAG Synonym
- SAG (cyclopamine antagonist) Synonym
- SAG (Smo agonist) Synonym
- Smoothened Agonist Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 490.07 g/mol | CAS Common Chemistry |
| 490.07200000000034 g/mol | RDKit | |
| 490.072 g/mol | RDKit | |
| 491.955 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C=1SC=2C=CC=CC2C1Cl)N(CC3=CC=CC(=C3)C=4C=CN=CC4)C5CCC(NC)CC5 | CAS Common Chemistry |
| InChI | InChI=1/C28H28ClN3OS/c1-30-22-9-11-23(12-10-22)32(28(33)27-26(29)24-7-2-3-8-25(24)34-27)18-19-5-4-6-21(17-19)20-13-15-31-16-14-20/h2-8,13-17,22-23,30H,9-12,18H2,1H3/t22-,23- | CAS Common Chemistry |
| InChI Key | InChIKey=VFSUUTYAEQOIMW-YHBQERECNA-N | CAS Common Chemistry |
| Name | 3-Chloro-N-[trans-4-(methylamino)cyclohexyl]-N-[[3-(4-pyridinyl)phenyl]methyl]benzo[b]thiophene-2-carboxamide | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 45.230000000000004 Ų | RDKit |
| 45.23 Ų | RDKit | |
| 44.47 Ų | chempirical lib | |
| LogP | 6.789700000000005 | RDKit |
| 6.7897 | RDKit | |
| Molar Refractivity | 141.48519999999985 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| Exact Mass | 489.16416119599995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 490.07 g/mol. Edit any field — others recompute live.
