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

C24H29N3O2S — CID 20885427

IUPACN-(2,3-dimethylcyclohexyl)-4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)butanamide
SMILESCC1CCCC(NC(=O)CCCN2C(=O)c3ccccc3Sc3ncccc32)C1C
InChIInChI=1S/C24H29N3O2S/c1-16-8-5-10-19(17(16)2)26-22(28)13-7-15-27-20-11-6-14-25-23(20)30-21-12-4-3-9-18(21)24(27)29/h3-4,6,9,11-12,14,16-17,19H,5,7-8,10,13,15H2,1-2H3,(H,26,28)
InChIKeyNOCPXZQDNBKYJN-UHFFFAOYSA-N
MW423.58 g/mol
LogP4.91
Rot. Bonds5

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

N-(2,3-dimethylcyclohexyl)-4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)butanamide (PubChem CID 20885427) has the molecular formula C24H29N3O2S and a molecular weight of 423.58 g/mol. Its IUPAC name is N-(2,3-dimethylcyclohexyl)-4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)butanamide.

Molecular Properties

Compound NameN-(2,3-dimethylcyclohexyl)-4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)butanamide
PubChem CID20885427
Molecular FormulaC24H29N3O2S
Molecular Weight423.58 g/mol
Exact Mass423.20
IUPAC NameN-(2,3-dimethylcyclohexyl)-4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)butanamide
SMILESCC1CCCC(NC(=O)CCCN2C(=O)c3ccccc3Sc3ncccc32)C1C
InChIInChI=1S/C24H29N3O2S/c1-16-8-5-10-19(17(16)2)26-22(28)13-7-15-27-20-11-6-14-25-23(20)30-21-12-4-3-9-18(21)24(27)29/h3-4,6,9,11-12,14,16-17,19H,5,7-8,10,13,15H2,1-2H3,(H,26,28)
InChIKeyNOCPXZQDNBKYJN-UHFFFAOYSA-N
XLogP4.91
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(2,3-dimethylcyclohexyl)-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

N-(2-ethylphenyl)-4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)butanamide
CID 22553344
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 129376627
4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)-N-[2-(trifluoromethyl)phenyl]butanamide
CID 22553337
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)acetamide
CID 98466113
N-benzyl-3-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)propanamide
CID 6625355
N-butan-2-yl-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948648
N-(3,5-dimethoxyphenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948659
N-(3-ethoxypropyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948699
3-(1,3-dioxoisoindol-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 729676
N-(3-fluorophenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948665
N-(5-chloro-2-methylphenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948653
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948694

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylcyclohexyl)-4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)butanamide?
The IUPAC name of N-(2,3-dimethylcyclohexyl)-4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)butanamide (CID 20885427) is N-(2,3-dimethylcyclohexyl)-4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)butanamide.
What is the SMILES notation for N-(2,3-dimethylcyclohexyl)-4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)butanamide?
The canonical SMILES for N-(2,3-dimethylcyclohexyl)-4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)butanamide is CC1CCCC(NC(=O)CCCN2C(=O)c3ccccc3Sc3ncccc32)C1C.
What is the InChIKey of N-(2,3-dimethylcyclohexyl)-4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)butanamide?
The InChIKey is NOCPXZQDNBKYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2S/c1-16-8-5-10-19(17(16)2)26-22(28)13-7-15-27-20-11-6-14-25-23(20)30-21-12-4-3-9-18(21)24(27)29/h3-4,6,9,11-12,14,16-17,19H,5,7-8,10,13,15H2,1-2H3,(H,26,28).
What are the key properties of N-(2,3-dimethylcyclohexyl)-4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)butanamide?
N-(2,3-dimethylcyclohexyl)-4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)butanamide has a molecular weight of 423.58 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylcyclohexyl)-4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)butanamide is sourced from PubChem (CID 20885427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).