N-butyl-6-chloro-9-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide

C18H16ClFN2OS — CID 42641357

IUPACN-butyl-6-chloro-9-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCCNC(=O)c1ccc2c(c1)N=C(Cl)c1ccc(F)cc1S2
InChIInChI=1S/C18H16ClFN2OS/c1-2-3-8-21-18(23)11-4-7-15-14(9-11)22-17(19)13-6-5-12(20)10-16(13)24-15/h4-7,9-10H,2-3,8H2,1H3,(H,21,23)
InChIKeyZPAKQPSIXVJLLR-UHFFFAOYSA-N
MW362.86 g/mol
LogP5.14
Rot. Bonds4

About N-butyl-6-chloro-9-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide

N-butyl-6-chloro-9-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 42641357) has the molecular formula C18H16ClFN2OS and a molecular weight of 362.86 g/mol. Its IUPAC name is N-butyl-6-chloro-9-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-6-chloro-9-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID42641357
Molecular FormulaC18H16ClFN2OS
Molecular Weight362.86 g/mol
Exact Mass362.07
IUPAC NameN-butyl-6-chloro-9-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCCNC(=O)c1ccc2c(c1)N=C(Cl)c1ccc(F)cc1S2
InChIInChI=1S/C18H16ClFN2OS/c1-2-3-8-21-18(23)11-4-7-15-14(9-11)22-17(19)13-6-5-12(20)10-16(13)24-15/h4-7,9-10H,2-3,8H2,1H3,(H,21,23)
InChIKeyZPAKQPSIXVJLLR-UHFFFAOYSA-N
XLogP5.14
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.86
LogP ≤ 55.14
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, 12b
CID 42617994
Dibenzothiazepine, 12c
CID 42617995
Dibenzothiazepine, 12j
CID 16226526
Dibenzothiazepine, 12g
CID 42617996
N-butyl-10-methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 4668743
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

Frequently Asked Questions

What is the IUPAC name of N-butyl-6-chloro-9-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-butyl-6-chloro-9-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 42641357) is N-butyl-6-chloro-9-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-butyl-6-chloro-9-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-butyl-6-chloro-9-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide is CCCCNC(=O)c1ccc2c(c1)N=C(Cl)c1ccc(F)cc1S2.
What is the InChIKey of N-butyl-6-chloro-9-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is ZPAKQPSIXVJLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN2OS/c1-2-3-8-21-18(23)11-4-7-15-14(9-11)22-17(19)13-6-5-12(20)10-16(13)24-15/h4-7,9-10H,2-3,8H2,1H3,(H,21,23).
What are the key properties of N-butyl-6-chloro-9-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide?
N-butyl-6-chloro-9-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 362.86 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-chloro-9-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 42641357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).