N-[4-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]-2-methylbenzamide

C24H22N2O2S — CID 19608069

IUPACN-[4-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCSc3ccccc32)cc1
InChIInChI=1S/C24H22N2O2S/c1-17-7-2-3-8-20(17)23(27)25-19-13-11-18(12-14-19)24(28)26-15-6-16-29-22-10-5-4-9-21(22)26/h2-5,7-14H,6,15-16H2,1H3,(H,25,27)
InChIKeyXZQIWCOPMJNDJM-UHFFFAOYSA-N
MW402.52 g/mol
LogP5.39
Rot. Bonds3

About N-[4-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]-2-methylbenzamide

N-[4-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]-2-methylbenzamide (PubChem CID 19608069) has the molecular formula C24H22N2O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]-2-methylbenzamide
PubChem CID19608069
Molecular FormulaC24H22N2O2S
Molecular Weight402.52 g/mol
Exact Mass402.14
IUPAC NameN-[4-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCSc3ccccc32)cc1
InChIInChI=1S/C24H22N2O2S/c1-17-7-2-3-8-20(17)23(27)25-19-13-11-18(12-14-19)24(28)26-15-6-16-29-22-10-5-4-9-21(22)26/h2-5,7-14H,6,15-16H2,1H3,(H,25,27)
InChIKeyXZQIWCOPMJNDJM-UHFFFAOYSA-N
XLogP5.39
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]-2-methylbenzamide?
The IUPAC name of N-[4-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]-2-methylbenzamide (CID 19608069) is N-[4-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]-2-methylbenzamide.
What is the SMILES notation for N-[4-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]-2-methylbenzamide?
The canonical SMILES for N-[4-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCSc3ccccc32)cc1.
What is the InChIKey of N-[4-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]-2-methylbenzamide?
The InChIKey is XZQIWCOPMJNDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O2S/c1-17-7-2-3-8-20(17)23(27)25-19-13-11-18(12-14-19)24(28)26-15-6-16-29-22-10-5-4-9-21(22)26/h2-5,7-14H,6,15-16H2,1H3,(H,25,27).
What are the key properties of N-[4-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]-2-methylbenzamide?
N-[4-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]-2-methylbenzamide has a molecular weight of 402.52 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]-2-methylbenzamide is sourced from PubChem (CID 19608069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).