5-[(3-chlorophenyl)methyl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

C29H29ClN2O2S — CID 98477561

IUPAC5-[(3-chlorophenyl)methyl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESC[C@H]1[C@H](C)CCC[C@@H]1NC(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2
InChIInChI=1S/C29H29ClN2O2S/c1-18-7-5-11-24(19(18)2)31-28(33)21-13-14-27-25(16-21)32(17-20-8-6-9-22(30)15-20)29(34)23-10-3-4-12-26(23)35-27/h3-4,6,8-10,12-16,18-19,24H,5,7,11,17H2,1-2H3,(H,31,33)/t18-,19+,24+/m1/s1
InChIKeyUUCCEIYIEJMQQB-IMWIBFENSA-N
MW505.08 g/mol
LogP7.21
Rot. Bonds4

About 5-[(3-chlorophenyl)methyl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

5-[(3-chlorophenyl)methyl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 98477561) has the molecular formula C29H29ClN2O2S and a molecular weight of 505.08 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methyl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID98477561
Molecular FormulaC29H29ClN2O2S
Molecular Weight505.08 g/mol
Exact Mass504.16
IUPAC Name5-[(3-chlorophenyl)methyl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESC[C@H]1[C@H](C)CCC[C@@H]1NC(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2
InChIInChI=1S/C29H29ClN2O2S/c1-18-7-5-11-24(19(18)2)31-28(33)21-13-14-27-25(16-21)32(17-20-8-6-9-22(30)15-20)29(34)23-10-3-4-12-26(23)35-27/h3-4,6,8-10,12-16,18-19,24H,5,7,11,17H2,1-2H3,(H,31,33)/t18-,19+,24+/m1/s1
InChIKeyUUCCEIYIEJMQQB-IMWIBFENSA-N
XLogP7.21
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.08
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-5-[(4-methylsulfanylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92660841
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
CID 129419663
5-benzyl-N-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5142419
(2Z)-2-benzylidene-N-(2,3-dimethylcyclohexyl)-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 6086400
5-benzyl-N-cyclooctyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5142267
5-[(3-chlorophenyl)methyl]-N-[3-[cyclohexyl(methyl)amino]propyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 56680548
(2Z)-2-benzylidene-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 129431073
(2Z)-2-[(3-chlorophenyl)methylidene]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 92657097
N-[2-(4-benzylpiperazin-1-yl)ethyl]-5-[(3-chlorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 46372230
5-[(3-chlorophenyl)methyl]-6-oxo-N-(3-piperidin-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 3606874
N-[3-(azepan-1-ium-1-yl)propyl]-5-[(3-chlorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5060427
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 92653977

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methyl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 5-[(3-chlorophenyl)methyl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 98477561) is 5-[(3-chlorophenyl)methyl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 5-[(3-chlorophenyl)methyl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 5-[(3-chlorophenyl)methyl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is C[C@H]1[C@H](C)CCC[C@@H]1NC(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2.
What is the InChIKey of 5-[(3-chlorophenyl)methyl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is UUCCEIYIEJMQQB-IMWIBFENSA-N. The full InChI is InChI=1S/C29H29ClN2O2S/c1-18-7-5-11-24(19(18)2)31-28(33)21-13-14-27-25(16-21)32(17-20-8-6-9-22(30)15-20)29(34)23-10-3-4-12-26(23)35-27/h3-4,6,8-10,12-16,18-19,24H,5,7,11,17H2,1-2H3,(H,31,33)/t18-,19+,24+/m1/s1.
What are the key properties of 5-[(3-chlorophenyl)methyl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
5-[(3-chlorophenyl)methyl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 505.08 g/mol, XLogP of 7.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methyl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 98477561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).