6-(4-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide

C24H19ClF4N2OS — CID 143817437

IUPAC6-(4-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCCCC(F)(F)F)c1ccc2c(c1)N=C(C1=C(F)CC(Cl)C=C1)c1ccccc1S2
InChIInChI=1S/C24H19ClF4N2OS/c25-15-7-8-16(18(26)13-15)22-17-4-1-2-5-20(17)33-21-9-6-14(12-19(21)31-22)23(32)30-11-3-10-24(27,28)29/h1-2,4-9,12,15H,3,10-11,13H2,(H,30,32)
InChIKeyOSJAOCGKNGKGEA-UHFFFAOYSA-N
MW494.94 g/mol
LogP7.14
Rot. Bonds5

About 6-(4-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide

6-(4-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 143817437) has the molecular formula C24H19ClF4N2OS and a molecular weight of 494.94 g/mol. Its IUPAC name is 6-(4-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name6-(4-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID143817437
Molecular FormulaC24H19ClF4N2OS
Molecular Weight494.94 g/mol
Exact Mass494.08
IUPAC Name6-(4-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCCCC(F)(F)F)c1ccc2c(c1)N=C(C1=C(F)CC(Cl)C=C1)c1ccccc1S2
InChIInChI=1S/C24H19ClF4N2OS/c25-15-7-8-16(18(26)13-15)22-17-4-1-2-5-20(17)33-21-9-6-14(12-19(21)31-22)23(32)30-11-3-10-24(27,28)29/h1-2,4-9,12,15H,3,10-11,13H2,(H,30,32)
InChIKeyOSJAOCGKNGKGEA-UHFFFAOYSA-N
XLogP7.14
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.94
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
N-(3,3-difluorobutyl)-6-(2-fluoro-4-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 143817410
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-chlorophenyl)methyl]-6-(2-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872145
N-(2-anilinoethyl)-6-chlorobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 70997547
N-[(2,4-dihydroxyphenyl)methyl]-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145482698
N-butyl-6-(5-chloro-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872203
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-(4,4-difluorocyclohexyl)-6-(4-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145482587
N-butyl-6-(4-chlorophenyl)-8-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 42642496
6-(3,4-dichlorophenyl)-N-(3-methylbutyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58871975

Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 6-(4-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 143817437) is 6-(4-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 6-(4-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 6-(4-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NCCCC(F)(F)F)c1ccc2c(c1)N=C(C1=C(F)CC(Cl)C=C1)c1ccccc1S2.
What is the InChIKey of 6-(4-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is OSJAOCGKNGKGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF4N2OS/c25-15-7-8-16(18(26)13-15)22-17-4-1-2-5-20(17)33-21-9-6-14(12-19(21)31-22)23(32)30-11-3-10-24(27,28)29/h1-2,4-9,12,15H,3,10-11,13H2,(H,30,32).
What are the key properties of 6-(4-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
6-(4-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 494.94 g/mol, XLogP of 7.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 143817437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).