N-(4-bromo-2-fluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide

C12H12BrFN2O2S — CID 71798045

IUPACN-(4-bromo-2-fluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
SMILESO=C1CCSCC(C(=O)Nc2ccc(Br)cc2F)N1
InChIInChI=1S/C12H12BrFN2O2S/c13-7-1-2-9(8(14)5-7)16-12(18)10-6-19-4-3-11(17)15-10/h1-2,5,10H,3-4,6H2,(H,15,17)(H,16,18)
InChIKeyKRPDFKFXLOSVSG-UHFFFAOYSA-N
MW347.21 g/mol
LogP2.15
Rot. Bonds2

About N-(4-bromo-2-fluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide

N-(4-bromo-2-fluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide (PubChem CID 71798045) has the molecular formula C12H12BrFN2O2S and a molecular weight of 347.21 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
PubChem CID71798045
Molecular FormulaC12H12BrFN2O2S
Molecular Weight347.21 g/mol
Exact Mass345.98
IUPAC NameN-(4-bromo-2-fluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
SMILESO=C1CCSCC(C(=O)Nc2ccc(Br)cc2F)N1
InChIInChI=1S/C12H12BrFN2O2S/c13-7-1-2-9(8(14)5-7)16-12(18)10-6-19-4-3-11(17)15-10/h1-2,5,10H,3-4,6H2,(H,15,17)(H,16,18)
InChIKeyKRPDFKFXLOSVSG-UHFFFAOYSA-N
XLogP2.15
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-(3,5-dibromophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 162647048
(3R)-N-(3,5-dibromophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 162647308
(3R)-N-(3-bromo-5-fluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 162650549
(3R)-N-(3-fluoro-5-iodophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 162651908
(3R)-N-(3-bromo-5-iodophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 162662065
2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4967633
N-[2-(2-bromoanilino)-2-oxoethyl]-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide
CID 24979248
(3R)-N-(3-bromophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 95986374
(3R)-N-(3,5-difluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 162651551
5-(4-Bromoanilino)-1,3-thiazolidine-2,4-dione
CID 2864766
N-(4-Bromo-2-fluorophenyl)-2-acetamido-4-methanesulfonylbutanamide
CID 4177821
(R)-3-{[4-(p-fluorophenyl)-1-piperazinyl]carbonyl}-1,4-thiazepan-5-one
CID 95986318

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide (CID 71798045) is N-(4-bromo-2-fluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide is O=C1CCSCC(C(=O)Nc2ccc(Br)cc2F)N1.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The InChIKey is KRPDFKFXLOSVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2O2S/c13-7-1-2-9(8(14)5-7)16-12(18)10-6-19-4-3-11(17)15-10/h1-2,5,10H,3-4,6H2,(H,15,17)(H,16,18).
What are the key properties of N-(4-bromo-2-fluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
N-(4-bromo-2-fluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide has a molecular weight of 347.21 g/mol, XLogP of 2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide is sourced from PubChem (CID 71798045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).