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

C23H20ClN3O2S — CID 20948653

IUPACN-(5-chloro-2-methylphenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
SMILESCc1ccc(Cl)cc1NC(=O)CCCN1C(=O)c2cccnc2Sc2ccccc21
InChIInChI=1S/C23H20ClN3O2S/c1-15-10-11-16(24)14-18(15)26-21(28)9-5-13-27-19-7-2-3-8-20(19)30-22-17(23(27)29)6-4-12-25-22/h2-4,6-8,10-12,14H,5,9,13H2,1H3,(H,26,28)
InChIKeyXQCFVYKMCXAWIN-UHFFFAOYSA-N
MW437.95 g/mol
LogP5.57
Rot. Bonds5

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

N-(5-chloro-2-methylphenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide (PubChem CID 20948653) has the molecular formula C23H20ClN3O2S and a molecular weight of 437.95 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
PubChem CID20948653
Molecular FormulaC23H20ClN3O2S
Molecular Weight437.95 g/mol
Exact Mass437.10
IUPAC NameN-(5-chloro-2-methylphenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
SMILESCc1ccc(Cl)cc1NC(=O)CCCN1C(=O)c2cccnc2Sc2ccccc21
InChIInChI=1S/C23H20ClN3O2S/c1-15-10-11-16(24)14-18(15)26-21(28)9-5-13-27-19-7-2-3-8-20(19)30-22-17(23(27)29)6-4-12-25-22/h2-4,6-8,10-12,14H,5,9,13H2,1H3,(H,26,28)
InChIKeyXQCFVYKMCXAWIN-UHFFFAOYSA-N
XLogP5.57
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.95
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chloro-2-methoxy-5-methylphenyl)-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide
CID 46341118
N-(3,5-dimethoxyphenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948659
3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 46341100
N-(3-fluorophenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948665
N-(2-ethylphenyl)-4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)butanamide
CID 22553344
N-butan-2-yl-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948648
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-ethoxypropyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948699
4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)-N-[2-(trifluoromethyl)phenyl]butanamide
CID 22553337
N-[2-(4-chlorophenyl)ethyl]-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide
CID 46340998
N-butan-2-yl-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide
CID 46341074
N-(4-methylphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide
CID 46341034

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide (CID 20948653) is N-(5-chloro-2-methylphenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide is Cc1ccc(Cl)cc1NC(=O)CCCN1C(=O)c2cccnc2Sc2ccccc21.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide?
The InChIKey is XQCFVYKMCXAWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O2S/c1-15-10-11-16(24)14-18(15)26-21(28)9-5-13-27-19-7-2-3-8-20(19)30-22-17(23(27)29)6-4-12-25-22/h2-4,6-8,10-12,14H,5,9,13H2,1H3,(H,26,28).
What are the key properties of N-(5-chloro-2-methylphenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide?
N-(5-chloro-2-methylphenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide has a molecular weight of 437.95 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide is sourced from PubChem (CID 20948653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).