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

C23H19F3N2OS2 — CID 42641813

IUPAC6-(3-methylthiophen-2-yl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCc1ccsc1C1=Nc2cc(C(=O)NCCCC(F)(F)F)ccc2Sc2ccccc21
InChIInChI=1S/C23H19F3N2OS2/c1-14-9-12-30-21(14)20-16-5-2-3-6-18(16)31-19-8-7-15(13-17(19)28-20)22(29)27-11-4-10-23(24,25)26/h2-3,5-9,12-13H,4,10-11H2,1H3,(H,27,29)
InChIKeyRRJMXUCSGIAFRT-UHFFFAOYSA-N
MW460.55 g/mol
LogP6.76
Rot. Bonds5

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

6-(3-methylthiophen-2-yl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 42641813) has the molecular formula C23H19F3N2OS2 and a molecular weight of 460.55 g/mol. Its IUPAC name is 6-(3-methylthiophen-2-yl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name6-(3-methylthiophen-2-yl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID42641813
Molecular FormulaC23H19F3N2OS2
Molecular Weight460.55 g/mol
Exact Mass460.09
IUPAC Name6-(3-methylthiophen-2-yl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCc1ccsc1C1=Nc2cc(C(=O)NCCCC(F)(F)F)ccc2Sc2ccccc21
InChIInChI=1S/C23H19F3N2OS2/c1-14-9-12-30-21(14)20-16-5-2-3-6-18(16)31-19-8-7-15(13-17(19)28-20)22(29)27-11-4-10-23(24,25)26/h2-3,5-9,12-13H,4,10-11H2,1H3,(H,27,29)
InChIKeyRRJMXUCSGIAFRT-UHFFFAOYSA-N
XLogP6.76
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.55
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-(3-methylthiophen-2-yl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-methylbutyl)-6-(3-methylthiophen-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872173
N-(3,3-difluorobutyl)-6-(2-fluoro-4-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 143817410
6-(4-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 143817437
N-[1-[6-(4-chloro-2-fluorophenyl)benzo[b][1,4]benzothiazepin-3-yl]ethenyl]-4,4,4-trifluorobutan-1-amine
CID 89174648
N-(2-fluoroethyl)-6-(6-methyl-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 42641472
N-butyl-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 15990526
6-(2-methoxyphenyl)-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872124
N-butyl-6-(5-chloro-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872203
N-butyl-9-chloro-6-(4-chloro-2-methylphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145482633
6-(3,4-dichlorophenyl)-N-(3-methylbutyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58871975
N-[(2-chlorophenyl)methyl]-6-(2-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872145
N-[(2,4-dihydroxyphenyl)methyl]-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145482698

Frequently Asked Questions

What is the IUPAC name of 6-(3-methylthiophen-2-yl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 6-(3-methylthiophen-2-yl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 42641813) is 6-(3-methylthiophen-2-yl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 6-(3-methylthiophen-2-yl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 6-(3-methylthiophen-2-yl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide is Cc1ccsc1C1=Nc2cc(C(=O)NCCCC(F)(F)F)ccc2Sc2ccccc21.
What is the InChIKey of 6-(3-methylthiophen-2-yl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is RRJMXUCSGIAFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2OS2/c1-14-9-12-30-21(14)20-16-5-2-3-6-18(16)31-19-8-7-15(13-17(19)28-20)22(29)27-11-4-10-23(24,25)26/h2-3,5-9,12-13H,4,10-11H2,1H3,(H,27,29).
What are the key properties of 6-(3-methylthiophen-2-yl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
6-(3-methylthiophen-2-yl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 460.55 g/mol, XLogP of 6.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylthiophen-2-yl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 42641813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).