N-(3-methylbutyl)-6-(3-methylthiophen-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide

C24H24N2OS2 — CID 58872173

IUPACN-(3-methylbutyl)-6-(3-methylthiophen-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCc1ccsc1C1=Nc2cc(C(=O)NCCC(C)C)ccc2Sc2ccccc21
InChIInChI=1S/C24H24N2OS2/c1-15(2)10-12-25-24(27)17-8-9-21-19(14-17)26-22(23-16(3)11-13-28-23)18-6-4-5-7-20(18)29-21/h4-9,11,13-15H,10,12H2,1-3H3,(H,25,27)
InChIKeyKXVIFUBULSHBNA-UHFFFAOYSA-N
MW420.60 g/mol
LogP6.47
Rot. Bonds5

About N-(3-methylbutyl)-6-(3-methylthiophen-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide

N-(3-methylbutyl)-6-(3-methylthiophen-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 58872173) has the molecular formula C24H24N2OS2 and a molecular weight of 420.60 g/mol. Its IUPAC name is N-(3-methylbutyl)-6-(3-methylthiophen-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-6-(3-methylthiophen-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID58872173
Molecular FormulaC24H24N2OS2
Molecular Weight420.60 g/mol
Exact Mass420.13
IUPAC NameN-(3-methylbutyl)-6-(3-methylthiophen-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCc1ccsc1C1=Nc2cc(C(=O)NCCC(C)C)ccc2Sc2ccccc21
InChIInChI=1S/C24H24N2OS2/c1-15(2)10-12-25-24(27)17-8-9-21-19(14-17)26-22(23-16(3)11-13-28-23)18-6-4-5-7-20(18)29-21/h4-9,11,13-15H,10,12H2,1-3H3,(H,25,27)
InChIKeyKXVIFUBULSHBNA-UHFFFAOYSA-N
XLogP6.47
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.60
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(3-methylthiophen-2-yl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 42641813
6-(3,4-dichlorophenyl)-N-(3-methylbutyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58871975
6-(2-methoxyphenyl)-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872124
N-(2-fluoroethyl)-6-(6-methyl-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 42641472
N-[3-[bis(2-methylpropyl)amino]propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 22434718
6-(4-methylphenyl)-N-propan-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 143817633
N-butyl-6-(5-chloro-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872203
6-(3-chloro-4-fluorophenyl)-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 42640907
6-(4-chloro-3-fluorophenyl)-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 42640906
N-(2-aminopropyl)-6-(5-hydroxythiophen-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145482659
N-(3,3-difluorobutyl)-6-(2-fluoro-4-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 143817410
N-butyl-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 15990526

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-6-(3-methylthiophen-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-(3-methylbutyl)-6-(3-methylthiophen-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 58872173) is N-(3-methylbutyl)-6-(3-methylthiophen-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-(3-methylbutyl)-6-(3-methylthiophen-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-(3-methylbutyl)-6-(3-methylthiophen-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide is Cc1ccsc1C1=Nc2cc(C(=O)NCCC(C)C)ccc2Sc2ccccc21.
What is the InChIKey of N-(3-methylbutyl)-6-(3-methylthiophen-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is KXVIFUBULSHBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2OS2/c1-15(2)10-12-25-24(27)17-8-9-21-19(14-17)26-22(23-16(3)11-13-28-23)18-6-4-5-7-20(18)29-21/h4-9,11,13-15H,10,12H2,1-3H3,(H,25,27).
What are the key properties of N-(3-methylbutyl)-6-(3-methylthiophen-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide?
N-(3-methylbutyl)-6-(3-methylthiophen-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 420.60 g/mol, XLogP of 6.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-6-(3-methylthiophen-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 58872173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).