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

C23H20ClN3O3S — CID 46341118

IUPACN-(4-chloro-2-methoxy-5-methylphenyl)-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)CCN1C(=O)c2cccnc2Sc2ccccc21
InChIInChI=1S/C23H20ClN3O3S/c1-14-12-17(19(30-2)13-16(14)24)26-21(28)9-11-27-18-7-3-4-8-20(18)31-22-15(23(27)29)6-5-10-25-22/h3-8,10,12-13H,9,11H2,1-2H3,(H,26,28)
InChIKeyLXBKXLIKTOATFP-UHFFFAOYSA-N
MW453.95 g/mol
LogP5.19
Rot. Bonds5

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

N-(4-chloro-2-methoxy-5-methylphenyl)-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide (PubChem CID 46341118) has the molecular formula C23H20ClN3O3S and a molecular weight of 453.95 g/mol. Its IUPAC name is N-(4-chloro-2-methoxy-5-methylphenyl)-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide.

Molecular Properties

Compound NameN-(4-chloro-2-methoxy-5-methylphenyl)-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide
PubChem CID46341118
Molecular FormulaC23H20ClN3O3S
Molecular Weight453.95 g/mol
Exact Mass453.09
IUPAC NameN-(4-chloro-2-methoxy-5-methylphenyl)-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)CCN1C(=O)c2cccnc2Sc2ccccc21
InChIInChI=1S/C23H20ClN3O3S/c1-14-12-17(19(30-2)13-16(14)24)26-21(28)9-11-27-18-7-3-4-8-20(18)31-22-15(23(27)29)6-5-10-25-22/h3-8,10,12-13H,9,11H2,1-2H3,(H,26,28)
InChIKeyLXBKXLIKTOATFP-UHFFFAOYSA-N
XLogP5.19
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.95
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 46341100
N-(5-chloro-2-methylphenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948653
N-(5-chloro-2,4-dimethoxyphenyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide
CID 22553286
N-(4-chloro-2-methoxy-5-methylphenyl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide
CID 9270936
N-(3,5-dimethoxyphenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948659
N-butan-2-yl-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide
CID 46341074
N-(1,3-benzodioxol-5-yl)-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide
CID 46341106
N-(2-methoxyphenyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide
CID 22553320
N-(4-chloro-2-methoxy-5-methylphenyl)phenothiazine-10-carboxamide
CID 22331415
N-(3-fluorophenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948665
N-(4-methylphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide
CID 46341034
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2554604

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide?
The IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide (CID 46341118) is N-(4-chloro-2-methoxy-5-methylphenyl)-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide.
What is the SMILES notation for N-(4-chloro-2-methoxy-5-methylphenyl)-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide?
The canonical SMILES for N-(4-chloro-2-methoxy-5-methylphenyl)-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide is COc1cc(Cl)c(C)cc1NC(=O)CCN1C(=O)c2cccnc2Sc2ccccc21.
What is the InChIKey of N-(4-chloro-2-methoxy-5-methylphenyl)-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide?
The InChIKey is LXBKXLIKTOATFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O3S/c1-14-12-17(19(30-2)13-16(14)24)26-21(28)9-11-27-18-7-3-4-8-20(18)31-22-15(23(27)29)6-5-10-25-22/h3-8,10,12-13H,9,11H2,1-2H3,(H,26,28).
What are the key properties of N-(4-chloro-2-methoxy-5-methylphenyl)-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide?
N-(4-chloro-2-methoxy-5-methylphenyl)-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide has a molecular weight of 453.95 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methoxy-5-methylphenyl)-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide is sourced from PubChem (CID 46341118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).