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

C18H14ClF3N2OS — CID 42641242

IUPAC6-chloro-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCCCC(F)(F)F)c1ccc2c(c1)N=C(Cl)c1ccccc1S2
InChIInChI=1S/C18H14ClF3N2OS/c19-16-12-4-1-2-5-14(12)26-15-7-6-11(10-13(15)24-16)17(25)23-9-3-8-18(20,21)22/h1-2,4-7,10H,3,8-9H2,(H,23,25)
InChIKeyQHWHFAAOVXGKKV-UHFFFAOYSA-N
MW398.84 g/mol
LogP5.54
Rot. Bonds4

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

6-chloro-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 42641242) has the molecular formula C18H14ClF3N2OS and a molecular weight of 398.84 g/mol. Its IUPAC name is 6-chloro-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID42641242
Molecular FormulaC18H14ClF3N2OS
Molecular Weight398.84 g/mol
Exact Mass398.05
IUPAC Name6-chloro-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCCCC(F)(F)F)c1ccc2c(c1)N=C(Cl)c1ccccc1S2
InChIInChI=1S/C18H14ClF3N2OS/c19-16-12-4-1-2-5-14(12)26-15-7-6-11(10-13(15)24-16)17(25)23-9-3-8-18(20,21)22/h1-2,4-7,10H,3,8-9H2,(H,23,25)
InChIKeyQHWHFAAOVXGKKV-UHFFFAOYSA-N
XLogP5.54
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.84
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Dibenzothiazepine, 12e
CID 16049170
Dibenzo[b,f][1,4]thiazepine-8-carboxamide, N-butyl-11-(3-chloro-4-fluorophenyl)-
CID 42596959
Dibenzothiazepine, 12c
CID 42617995
Dibenzothiazepine, 12j
CID 16226526
Dibenzothiazepine, 12g
CID 42617996
N-[3-(4-Methyl-1-piperazinyl)propyl]-11-propyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 6619376
N-(3-isopropoxypropyl)-6-propyl-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 9550150
N-(3-ethoxypropyl)-6-propyl-3-benzo[b][1,4]benzothiazepinecarboxamide
CID 9550406
11-ethyl-N-(3-methoxypropyl)dibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 9551193
N-(2-Phenylpropyl)-11-propyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 15990348
N,11-Dipropyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 15990349
N-[3-(Diethylamino)propyl]-11-propyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 15990528

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 6-chloro-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 42641242) is 6-chloro-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 6-chloro-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NCCCC(F)(F)F)c1ccc2c(c1)N=C(Cl)c1ccccc1S2.
What is the InChIKey of 6-chloro-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is QHWHFAAOVXGKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N2OS/c19-16-12-4-1-2-5-14(12)26-15-7-6-11(10-13(15)24-16)17(25)23-9-3-8-18(20,21)22/h1-2,4-7,10H,3,8-9H2,(H,23,25).
What are the key properties of 6-chloro-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
6-chloro-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 398.84 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 42641242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).