6-(4-methylphenyl)-N-propan-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide

C24H22N2OS — CID 143817633

IUPAC6-(4-methylphenyl)-N-propan-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCc1ccc(C2=Nc3cc(C(=O)NC(C)C)ccc3Sc3ccccc32)cc1
InChIInChI=1S/C24H22N2OS/c1-15(2)25-24(27)18-12-13-22-20(14-18)26-23(17-10-8-16(3)9-11-17)19-6-4-5-7-21(19)28-22/h4-15H,1-3H3,(H,25,27)
InChIKeyCKEBGHKNBNGHNP-UHFFFAOYSA-N
MW386.52 g/mol
LogP5.77
Rot. Bonds3

About 6-(4-methylphenyl)-N-propan-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide

6-(4-methylphenyl)-N-propan-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 143817633) has the molecular formula C24H22N2OS and a molecular weight of 386.52 g/mol. Its IUPAC name is 6-(4-methylphenyl)-N-propan-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name6-(4-methylphenyl)-N-propan-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID143817633
Molecular FormulaC24H22N2OS
Molecular Weight386.52 g/mol
Exact Mass386.15
IUPAC Name6-(4-methylphenyl)-N-propan-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCc1ccc(C2=Nc3cc(C(=O)NC(C)C)ccc3Sc3ccccc32)cc1
InChIInChI=1S/C24H22N2OS/c1-15(2)25-24(27)18-12-13-22-20(14-18)26-23(17-10-8-16(3)9-11-17)19-6-4-5-7-21(19)28-22/h4-15H,1-3H3,(H,25,27)
InChIKeyCKEBGHKNBNGHNP-UHFFFAOYSA-N
XLogP5.77
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.52
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(3,4-dichlorophenyl)-N-(3-methylbutyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58871975
6-(3-chloro-4-fluorophenyl)-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 42640907
6-(3-chlorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide
CID 145482485
6-(4-fluorophenyl)-3-methylbenzo[b][1,4]benzothiazepine
CID 143446684
6-(3,4-dichlorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;ethane
CID 145482576
6-(3-chlorophenyl)-N-[1-(4-ethylanilino)ethyl]benzo[b][1,4]benzothiazepine-3-carboxamide
CID 140513848
N-(4,4-difluorocyclohexyl)-6-(4-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145482587
6-(4-bromophenyl)-N'-(2-phenylacetyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide
CID 58872247
6-(4-bromophenyl)-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872329
2-ethynyl-4-(4-fluorophenyl)-N-propan-2-yl-3-[(Z)-prop-1-enyl]-1,5-benzothiazepine-7-carboxamide
CID 143817617
N-[(2,4-dihydroxyphenyl)methyl]-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145482698
N-(3-methylbutyl)-6-(3-methylthiophen-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872173

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)-N-propan-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 6-(4-methylphenyl)-N-propan-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 143817633) is 6-(4-methylphenyl)-N-propan-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 6-(4-methylphenyl)-N-propan-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 6-(4-methylphenyl)-N-propan-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide is Cc1ccc(C2=Nc3cc(C(=O)NC(C)C)ccc3Sc3ccccc32)cc1.
What is the InChIKey of 6-(4-methylphenyl)-N-propan-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is CKEBGHKNBNGHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2OS/c1-15(2)25-24(27)18-12-13-22-20(14-18)26-23(17-10-8-16(3)9-11-17)19-6-4-5-7-21(19)28-22/h4-15H,1-3H3,(H,25,27).
What are the key properties of 6-(4-methylphenyl)-N-propan-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?
6-(4-methylphenyl)-N-propan-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 386.52 g/mol, XLogP of 5.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)-N-propan-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 143817633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).