N-cyclopentyl-5-[(2-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

C27H26N2O2S — CID 3251612

IUPACN-cyclopentyl-5-[(2-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCc1ccccc1CN1C(=O)c2ccccc2Sc2ccc(C(=O)NC3CCCC3)cc21
InChIInChI=1S/C27H26N2O2S/c1-18-8-2-3-9-20(18)17-29-23-16-19(26(30)28-21-10-4-5-11-21)14-15-25(23)32-24-13-7-6-12-22(24)27(29)31/h2-3,6-9,12-16,21H,4-5,10-11,17H2,1H3,(H,28,30)
InChIKeyGZBWHVRXTBZBJK-UHFFFAOYSA-N
MW442.58 g/mol
LogP5.98
Rot. Bonds4

About N-cyclopentyl-5-[(2-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

N-cyclopentyl-5-[(2-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 3251612) has the molecular formula C27H26N2O2S and a molecular weight of 442.58 g/mol. Its IUPAC name is N-cyclopentyl-5-[(2-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-cyclopentyl-5-[(2-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID3251612
Molecular FormulaC27H26N2O2S
Molecular Weight442.58 g/mol
Exact Mass442.17
IUPAC NameN-cyclopentyl-5-[(2-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCc1ccccc1CN1C(=O)c2ccccc2Sc2ccc(C(=O)NC3CCCC3)cc21
InChIInChI=1S/C27H26N2O2S/c1-18-8-2-3-9-20(18)17-29-23-16-19(26(30)28-21-10-4-5-11-21)14-15-25(23)32-24-13-7-6-12-22(24)27(29)31/h2-3,6-9,12-16,21H,4-5,10-11,17H2,1H3,(H,28,30)
InChIKeyGZBWHVRXTBZBJK-UHFFFAOYSA-N
XLogP5.98
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-cyclopentyl-5-[(2-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-benzyl-N-cyclooctyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5142267
(11S)-N-cycloheptyl-5-[(2-methylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92662796
5-benzyl-N-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5142419
N-cyclopentyl-4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 5064081
N-cyclooctyl-6-oxo-5-prop-2-enylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 4097900
N-cyclopentyl-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
CID 15990837
5-[(2-methylphenyl)methyl]-3-(pyrrolidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
CID 3666829
5-[(2,5-dimethylphenyl)methyl]-N-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 3676381
methyl 5-[(2,5-dimethylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 4590448
5-[(2,5-dimethylphenyl)methyl]-6-oxo-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 3667243
N-cyclohexyl-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4168928
5-[(3-chlorophenyl)methyl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 98477561

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-5-[(2-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-cyclopentyl-5-[(2-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 3251612) is N-cyclopentyl-5-[(2-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-cyclopentyl-5-[(2-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-cyclopentyl-5-[(2-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is Cc1ccccc1CN1C(=O)c2ccccc2Sc2ccc(C(=O)NC3CCCC3)cc21.
What is the InChIKey of N-cyclopentyl-5-[(2-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is GZBWHVRXTBZBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O2S/c1-18-8-2-3-9-20(18)17-29-23-16-19(26(30)28-21-10-4-5-11-21)14-15-25(23)32-24-13-7-6-12-22(24)27(29)31/h2-3,6-9,12-16,21H,4-5,10-11,17H2,1H3,(H,28,30).
What are the key properties of N-cyclopentyl-5-[(2-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
N-cyclopentyl-5-[(2-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 442.58 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-5-[(2-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 3251612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).