2-methyl-N-[4-(6H-pyrido[2,3-b][1,4]benzothiazepine-5-carbonyl)phenyl]benzamide

C27H21N3O2S — CID 86751686

IUPAC2-methyl-N-[4-(6H-pyrido[2,3-b][1,4]benzothiazepine-5-carbonyl)phenyl]benzamide
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)N2Cc3ccccc3Sc3ncccc32)cc1
InChIInChI=1S/C27H21N3O2S/c1-18-7-2-4-9-22(18)25(31)29-21-14-12-19(13-15-21)27(32)30-17-20-8-3-5-11-24(20)33-26-23(30)10-6-16-28-26/h2-16H,17H2,1H3,(H,29,31)
InChIKeyGNPTVAYDORMAJE-UHFFFAOYSA-N
MW451.55 g/mol
LogP5.95
Rot. Bonds3

About 2-methyl-N-[4-(6H-pyrido[2,3-b][1,4]benzothiazepine-5-carbonyl)phenyl]benzamide

2-methyl-N-[4-(6H-pyrido[2,3-b][1,4]benzothiazepine-5-carbonyl)phenyl]benzamide (PubChem CID 86751686) has the molecular formula C27H21N3O2S and a molecular weight of 451.55 g/mol. Its IUPAC name is 2-methyl-N-[4-(6H-pyrido[2,3-b][1,4]benzothiazepine-5-carbonyl)phenyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[4-(6H-pyrido[2,3-b][1,4]benzothiazepine-5-carbonyl)phenyl]benzamide
PubChem CID86751686
Molecular FormulaC27H21N3O2S
Molecular Weight451.55 g/mol
Exact Mass451.14
IUPAC Name2-methyl-N-[4-(6H-pyrido[2,3-b][1,4]benzothiazepine-5-carbonyl)phenyl]benzamide
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)N2Cc3ccccc3Sc3ncccc32)cc1
InChIInChI=1S/C27H21N3O2S/c1-18-7-2-4-9-22(18)25(31)29-21-14-12-19(13-15-21)27(32)30-17-20-8-3-5-11-24(20)33-26-23(30)10-6-16-28-26/h2-16H,17H2,1H3,(H,29,31)
InChIKeyGNPTVAYDORMAJE-UHFFFAOYSA-N
XLogP5.95
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.55
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-methyl-N-[4-(6H-pyrido[2,3-b][1,4]benzothiazepine-5-carbonyl)phenyl]benzamide 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

2-(3-methylfuran-2-yl)-N-[4-(6H-pyrido[2,3-b][1,4]benzothiazepine-5-carbonyl)phenyl]acetamide
CID 139662270
N-[4-(4,10-dihydrothieno[2,3-c][1]benzazepine-5-carbonyl)phenyl]-2-methylbenzamide
CID 15308000
N-(4-fluorophenyl)-6H-pyrido[2,3-b][1,4]benzothiazepine-5-carboxamide
CID 20886219
N-[4-(6H-benzo[b][1,4]benzothiazepine-5-carbonyl)phenyl]-2-(2-methylphenyl)acetamide
CID 67623973
N-[4-(5,5-dimethyl-3,4-dihydro-2H-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide
CID 70067704
2-methyl-N-[4-(3-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide
CID 67671274
N-[4-(6,11-dihydropyrido[2,3-b][1,4]benzodiazepine-5-carbonyl)phenyl]-2-pyridin-3-ylbenzamide
CID 22099999
N-[4-(5H-pyrido[2,3-b][1,5]benzoxazepine-6-carbonyl)phenyl]-2-thiophen-3-ylbenzamide
CID 22099547
N-[4-(3,4-dihydro-2H-1,5-benzoxazepine-5-carbonyl)phenyl]-2-methylbenzamide
CID 10620180
2,3-dimethyl-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]benzamide
CID 55798550
N-[4-(5-benzamido-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide
CID 70062128
[1-[4-[(2-methylbenzoyl)amino]benzoyl]-3,4-dihydro-2H-quinolin-4-yl] acetate
CID 19607914

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-(6H-pyrido[2,3-b][1,4]benzothiazepine-5-carbonyl)phenyl]benzamide?
The IUPAC name of 2-methyl-N-[4-(6H-pyrido[2,3-b][1,4]benzothiazepine-5-carbonyl)phenyl]benzamide (CID 86751686) is 2-methyl-N-[4-(6H-pyrido[2,3-b][1,4]benzothiazepine-5-carbonyl)phenyl]benzamide.
What is the SMILES notation for 2-methyl-N-[4-(6H-pyrido[2,3-b][1,4]benzothiazepine-5-carbonyl)phenyl]benzamide?
The canonical SMILES for 2-methyl-N-[4-(6H-pyrido[2,3-b][1,4]benzothiazepine-5-carbonyl)phenyl]benzamide is Cc1ccccc1C(=O)Nc1ccc(C(=O)N2Cc3ccccc3Sc3ncccc32)cc1.
What is the InChIKey of 2-methyl-N-[4-(6H-pyrido[2,3-b][1,4]benzothiazepine-5-carbonyl)phenyl]benzamide?
The InChIKey is GNPTVAYDORMAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O2S/c1-18-7-2-4-9-22(18)25(31)29-21-14-12-19(13-15-21)27(32)30-17-20-8-3-5-11-24(20)33-26-23(30)10-6-16-28-26/h2-16H,17H2,1H3,(H,29,31).
What are the key properties of 2-methyl-N-[4-(6H-pyrido[2,3-b][1,4]benzothiazepine-5-carbonyl)phenyl]benzamide?
2-methyl-N-[4-(6H-pyrido[2,3-b][1,4]benzothiazepine-5-carbonyl)phenyl]benzamide has a molecular weight of 451.55 g/mol, XLogP of 5.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-(6H-pyrido[2,3-b][1,4]benzothiazepine-5-carbonyl)phenyl]benzamide is sourced from PubChem (CID 86751686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).