N-(2-ethylphenyl)-4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)butanamide

C24H23N3O2S — CID 22553344

IUPACN-(2-ethylphenyl)-4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)butanamide
SMILESCCc1ccccc1NC(=O)CCCN1C(=O)c2ccccc2Sc2ncccc21
InChIInChI=1S/C24H23N3O2S/c1-2-17-9-3-5-11-19(17)26-22(28)14-8-16-27-20-12-7-15-25-23(20)30-21-13-6-4-10-18(21)24(27)29/h3-7,9-13,15H,2,8,14,16H2,1H3,(H,26,28)
InChIKeyGKHRPDNBRQLAFI-UHFFFAOYSA-N
MW417.53 g/mol
LogP5.17
Rot. Bonds6

About N-(2-ethylphenyl)-4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)butanamide

N-(2-ethylphenyl)-4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)butanamide (PubChem CID 22553344) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is N-(2-ethylphenyl)-4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)butanamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)butanamide
PubChem CID22553344
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC NameN-(2-ethylphenyl)-4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)butanamide
SMILESCCc1ccccc1NC(=O)CCCN1C(=O)c2ccccc2Sc2ncccc21
InChIInChI=1S/C24H23N3O2S/c1-2-17-9-3-5-11-19(17)26-22(28)14-8-16-27-20-12-7-15-25-23(20)30-21-13-6-4-10-18(21)24(27)29/h3-7,9-13,15H,2,8,14,16H2,1H3,(H,26,28)
InChIKeyGKHRPDNBRQLAFI-UHFFFAOYSA-N
XLogP5.17
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(2-ethylphenyl)-4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)butanamide 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

4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)-N-[2-(trifluoromethyl)phenyl]butanamide
CID 22553337
N-(5-chloro-2-methylphenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948653
N-(2,3-dimethylcyclohexyl)-4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)butanamide
CID 20885427
N-butan-2-yl-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948648
N-(2-methoxyphenyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide
CID 22553320
N-benzyl-3-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)propanamide
CID 6625355
N-(3,5-dimethoxyphenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948659
N-(3-fluorophenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948665
N-(3-ethoxypropyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948699
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948694
N-(3-hydroxypropyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide
CID 75490856
N-(2,5-difluorophenyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide
CID 22553310

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)butanamide?
The IUPAC name of N-(2-ethylphenyl)-4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)butanamide (CID 22553344) is N-(2-ethylphenyl)-4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)butanamide.
What is the SMILES notation for N-(2-ethylphenyl)-4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)butanamide?
The canonical SMILES for N-(2-ethylphenyl)-4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)butanamide is CCc1ccccc1NC(=O)CCCN1C(=O)c2ccccc2Sc2ncccc21.
What is the InChIKey of N-(2-ethylphenyl)-4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)butanamide?
The InChIKey is GKHRPDNBRQLAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S/c1-2-17-9-3-5-11-19(17)26-22(28)14-8-16-27-20-12-7-15-25-23(20)30-21-13-6-4-10-18(21)24(27)29/h3-7,9-13,15H,2,8,14,16H2,1H3,(H,26,28).
What are the key properties of N-(2-ethylphenyl)-4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)butanamide?
N-(2-ethylphenyl)-4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)butanamide has a molecular weight of 417.53 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)butanamide is sourced from PubChem (CID 22553344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).