N-(3-chloro-4-methylphenyl)-2-(2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide

C19H19ClN2O2S — CID 20878085

IUPACN-(3-chloro-4-methylphenyl)-2-(2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)CC(C)Sc3ccccc32)cc1Cl
InChIInChI=1S/C19H19ClN2O2S/c1-12-7-8-14(10-15(12)20)21-18(23)11-22-16-5-3-4-6-17(16)25-13(2)9-19(22)24/h3-8,10,13H,9,11H2,1-2H3,(H,21,23)
InChIKeyIGVUUJMHBWTXBK-UHFFFAOYSA-N
MW374.89 g/mol
LogP4.50
Rot. Bonds3

About N-(3-chloro-4-methylphenyl)-2-(2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide

N-(3-chloro-4-methylphenyl)-2-(2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide (PubChem CID 20878085) has the molecular formula C19H19ClN2O2S and a molecular weight of 374.89 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-(2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-(2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
PubChem CID20878085
Molecular FormulaC19H19ClN2O2S
Molecular Weight374.89 g/mol
Exact Mass374.09
IUPAC NameN-(3-chloro-4-methylphenyl)-2-(2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)CC(C)Sc3ccccc32)cc1Cl
InChIInChI=1S/C19H19ClN2O2S/c1-12-7-8-14(10-15(12)20)21-18(23)11-22-16-5-3-4-6-17(16)25-13(2)9-19(22)24/h3-8,10,13H,9,11H2,1-2H3,(H,21,23)
InChIKeyIGVUUJMHBWTXBK-UHFFFAOYSA-N
XLogP4.50
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.89
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chlorophenyl)-2-[(2S)-2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 40504664
N-(4-bromophenyl)-2-[(2R)-2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 40504667
N-(3-chloro-4-methylphenyl)-2-[(2S)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 27536524
N-(4-ethylphenyl)-2-(2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 6623081
N-(3-methoxyphenyl)-2-[(2R)-2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 40504678
2-[(2R)-2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(3-nitrophenyl)acetamide
CID 7117110
N-[(2-chlorophenyl)methyl]-2-(2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 18554006
N-[4-methyl-3-(trifluoromethyl)phenyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 55480535
N-(3-chloro-4-methylphenyl)-2-(2-methyl-2,3-dihydroindol-1-yl)acetamide
CID 109008682
N-(3-chloro-4-methylphenyl)-2-(2-methyl-3,5-dioxothiomorpholin-4-yl)acetamide
CID 4550903
N-cyclohexyl-2-(2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 20878098
2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-(3-methylphenyl)acetamide
CID 50799723

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-(2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-(2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide (CID 20878085) is N-(3-chloro-4-methylphenyl)-2-(2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-(2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-(2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide is Cc1ccc(NC(=O)CN2C(=O)CC(C)Sc3ccccc32)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-(2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
The InChIKey is IGVUUJMHBWTXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O2S/c1-12-7-8-14(10-15(12)20)21-18(23)11-22-16-5-3-4-6-17(16)25-13(2)9-19(22)24/h3-8,10,13H,9,11H2,1-2H3,(H,21,23).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-(2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
N-(3-chloro-4-methylphenyl)-2-(2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide has a molecular weight of 374.89 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-(2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide is sourced from PubChem (CID 20878085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).