N-(4-bromo-2-fluorophenyl)-2-thiophen-2-ylazepane-1-carboxamide

C17H18BrFN2OS — CID 22586894

IUPACN-(4-bromo-2-fluorophenyl)-2-thiophen-2-ylazepane-1-carboxamide
SMILESO=C(Nc1ccc(Br)cc1F)N1CCCCCC1c1cccs1
InChIInChI=1S/C17H18BrFN2OS/c18-12-7-8-14(13(19)11-12)20-17(22)21-9-3-1-2-5-15(21)16-6-4-10-23-16/h4,6-8,10-11,15H,1-3,5,9H2,(H,20,22)
InChIKeyOWXFLTQEOJRQMM-UHFFFAOYSA-N
MW397.31 g/mol
LogP5.80
Rot. Bonds2

About N-(4-bromo-2-fluorophenyl)-2-thiophen-2-ylazepane-1-carboxamide

N-(4-bromo-2-fluorophenyl)-2-thiophen-2-ylazepane-1-carboxamide (PubChem CID 22586894) has the molecular formula C17H18BrFN2OS and a molecular weight of 397.31 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2-thiophen-2-ylazepane-1-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-2-thiophen-2-ylazepane-1-carboxamide
PubChem CID22586894
Molecular FormulaC17H18BrFN2OS
Molecular Weight397.31 g/mol
Exact Mass396.03
IUPAC NameN-(4-bromo-2-fluorophenyl)-2-thiophen-2-ylazepane-1-carboxamide
SMILESO=C(Nc1ccc(Br)cc1F)N1CCCCCC1c1cccs1
InChIInChI=1S/C17H18BrFN2OS/c18-12-7-8-14(13(19)11-12)20-17(22)21-9-3-1-2-5-15(21)16-6-4-10-23-16/h4,6-8,10-11,15H,1-3,5,9H2,(H,20,22)
InChIKeyOWXFLTQEOJRQMM-UHFFFAOYSA-N
XLogP5.80
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.31
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-(2-chloro-4-methylphenyl)-2-thiophen-2-ylazepane-1-carboxamide
CID 92503100
(4-bromo-2-fluorophenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 43018663
(2S)-N-(2,4-dimethoxyphenyl)-2-thiophen-2-ylazepane-1-carboxamide
CID 92503207
(2S)-N-(2-ethylphenyl)-2-thiophen-2-ylazepane-1-carboxamide
CID 92503165
(2S)-N-(2-chloro-4-methylphenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 92500015
N-(4-methylphenyl)-2-thiophen-2-ylazepane-1-carboxamide
CID 22586874
(2R)-N-(3-fluoro-4-methylphenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 51550933
N-(3-chloro-4-fluorophenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 20895936
(2R)-N-(2-ethoxyphenyl)-2-thiophen-2-ylazepane-1-carboxamide
CID 92503136
(2S)-N-(4-ethylphenyl)-2-thiophen-2-ylazepane-1-carboxamide
CID 92503073
N-(1H-indol-4-yl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 56825846
(2S)-N-(4-bromo-2-fluorophenyl)-2-(5-ethyl-3-methyl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide
CID 92732732

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-2-thiophen-2-ylazepane-1-carboxamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-2-thiophen-2-ylazepane-1-carboxamide (CID 22586894) is N-(4-bromo-2-fluorophenyl)-2-thiophen-2-ylazepane-1-carboxamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-2-thiophen-2-ylazepane-1-carboxamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-2-thiophen-2-ylazepane-1-carboxamide is O=C(Nc1ccc(Br)cc1F)N1CCCCCC1c1cccs1.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-2-thiophen-2-ylazepane-1-carboxamide?
The InChIKey is OWXFLTQEOJRQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFN2OS/c18-12-7-8-14(13(19)11-12)20-17(22)21-9-3-1-2-5-15(21)16-6-4-10-23-16/h4,6-8,10-11,15H,1-3,5,9H2,(H,20,22).
What are the key properties of N-(4-bromo-2-fluorophenyl)-2-thiophen-2-ylazepane-1-carboxamide?
N-(4-bromo-2-fluorophenyl)-2-thiophen-2-ylazepane-1-carboxamide has a molecular weight of 397.31 g/mol, XLogP of 5.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-2-thiophen-2-ylazepane-1-carboxamide is sourced from PubChem (CID 22586894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).