N-[(4-methylphenyl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide

C18H18N2O2S — CID 33239051

IUPACN-[(4-methylphenyl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
SMILESCc1ccc(CNC(=O)c2ccc3c(c2)NC(=O)CCS3)cc1
InChIInChI=1S/C18H18N2O2S/c1-12-2-4-13(5-3-12)11-19-18(22)14-6-7-16-15(10-14)20-17(21)8-9-23-16/h2-7,10H,8-9,11H2,1H3,(H,19,22)(H,20,21)
InChIKeyJNSZIZLRTVTMLS-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.36
Rot. Bonds3

About N-[(4-methylphenyl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide

N-[(4-methylphenyl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide (PubChem CID 33239051) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
PubChem CID33239051
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC NameN-[(4-methylphenyl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
SMILESCc1ccc(CNC(=O)c2ccc3c(c2)NC(=O)CCS3)cc1
InChIInChI=1S/C18H18N2O2S/c1-12-2-4-13(5-3-12)11-19-18(22)14-6-7-16-15(10-14)20-17(21)8-9-23-16/h2-7,10H,8-9,11H2,1H3,(H,19,22)(H,20,21)
InChIKeyJNSZIZLRTVTMLS-UHFFFAOYSA-N
XLogP3.36
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]methyl]benzoic acid
CID 126776671
4-oxo-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 17454034
N-[2-(4-fluorophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 18159155
4-oxo-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 46585374
4-oxo-N-pentyl-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 32684583
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 47043399
N-(2-hydroxy-4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 17482927
N-[2-(dimethylamino)-3-methylbutyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 51075834
N'-[2-(4-chlorophenyl)acetyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide
CID 30755493
N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 8967126
N-[[4-(2-methoxyethoxy)phenyl]methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 55662714
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848699

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide (CID 33239051) is N-[(4-methylphenyl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide is Cc1ccc(CNC(=O)c2ccc3c(c2)NC(=O)CCS3)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The InChIKey is JNSZIZLRTVTMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-12-2-4-13(5-3-12)11-19-18(22)14-6-7-16-15(10-14)20-17(21)8-9-23-16/h2-7,10H,8-9,11H2,1H3,(H,19,22)(H,20,21).
What are the key properties of N-[(4-methylphenyl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
N-[(4-methylphenyl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide has a molecular weight of 326.42 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide is sourced from PubChem (CID 33239051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).