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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
Loading 3D structure...
Basic Information
CAS Registry Number:
912545-86-9
Molecular Formula:
C28H28ClN3OS
Molecular Mass:
490.07 g/mol
Names and Synonyms:
3-Chloro-N-[Trans-4-(Methylamino)Cyclohexyl]-N-[[3-(4-Pyridinyl)Phenyl]Methyl]Benzo[B]Thiophene-2-Carboxamide
Benzo[b]thiophene-2-carboxamide, 3-chloro-N-[trans-4-(methylamino)cyclohexyl]-N-[[3-(4-pyridinyl)phenyl]methyl]-
3-Chloro-N-[trans-4-(methylamino)cyclohexyl]-N-[[3-(4-pyridinyl)phenyl]methyl]benzo[b]thiophene-2-carboxamide
SAG
SAG (cyclopamine antagonist)
SAG (Smo agonist)
Smoothened Agonist
Identifiers:
SMILES:
CN[C@H]1CC[C@H](N(Cc2cccc(-c3ccncc3)c2)C(=O)c2sc3ccccc3c2Cl)CC1
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-
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 490.07 g/mol | CAS Common Chemistry |
| 490.07200000000034 g/mol | RDKit | |
| 489.16416119599995 g/mol | RDKit | |
| 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 |
| LogP | 6.789700000000005 | RDKit |
| Molar Refractivity | 141.48519999999985 | RDKit |
