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

C12H12BrFN2O2S — CID 162650549

IUPAC(3R)-N-(3-bromo-5-fluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
SMILESO=C1CCSC[C@@H](C(=O)Nc2cc(F)cc(Br)c2)N1
InChIInChI=1S/C12H12BrFN2O2S/c13-7-3-8(14)5-9(4-7)15-12(18)10-6-19-2-1-11(17)16-10/h3-5,10H,1-2,6H2,(H,15,18)(H,16,17)/t10-/m0/s1
InChIKeyUCCZGHDSEMFTLK-JTQLQIEISA-N
MW347.21 g/mol
LogP2.15
Rot. Bonds2

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

(3R)-N-(3-bromo-5-fluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide (PubChem CID 162650549) has the molecular formula C12H12BrFN2O2S and a molecular weight of 347.21 g/mol. Its IUPAC name is (3R)-N-(3-bromo-5-fluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(3-bromo-5-fluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
PubChem CID162650549
Molecular FormulaC12H12BrFN2O2S
Molecular Weight347.21 g/mol
Exact Mass345.98
IUPAC Name(3R)-N-(3-bromo-5-fluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
SMILESO=C1CCSC[C@@H](C(=O)Nc2cc(F)cc(Br)c2)N1
InChIInChI=1S/C12H12BrFN2O2S/c13-7-3-8(14)5-9(4-7)15-12(18)10-6-19-2-1-11(17)16-10/h3-5,10H,1-2,6H2,(H,15,18)(H,16,17)/t10-/m0/s1
InChIKeyUCCZGHDSEMFTLK-JTQLQIEISA-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-bromo-5-chlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 162645569
(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-fluoro-5-iodophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 162651908
(3R)-N-(3-bromo-5-chlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 162656140
(3R)-N-(3-bromo-5-iodophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 162662065
(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
N-(4-Bromo-2-fluorophenyl)-2-acetamido-4-methanesulfonylbutanamide
CID 4177821
2-(2,5-dibromoanilino)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 45881073
N-(4-bromo-2-fluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 71798045
(R)-3-{[4-(p-fluorophenyl)-1-piperazinyl]carbonyl}-1,4-thiazepan-5-one
CID 95986318

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(3-bromo-5-fluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The IUPAC name of (3R)-N-(3-bromo-5-fluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide (CID 162650549) is (3R)-N-(3-bromo-5-fluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide.
What is the SMILES notation for (3R)-N-(3-bromo-5-fluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The canonical SMILES for (3R)-N-(3-bromo-5-fluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide is O=C1CCSC[C@@H](C(=O)Nc2cc(F)cc(Br)c2)N1.
What is the InChIKey of (3R)-N-(3-bromo-5-fluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The InChIKey is UCCZGHDSEMFTLK-JTQLQIEISA-N. The full InChI is InChI=1S/C12H12BrFN2O2S/c13-7-3-8(14)5-9(4-7)15-12(18)10-6-19-2-1-11(17)16-10/h3-5,10H,1-2,6H2,(H,15,18)(H,16,17)/t10-/m0/s1.
What are the key properties of (3R)-N-(3-bromo-5-fluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
(3R)-N-(3-bromo-5-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 (3R)-N-(3-bromo-5-fluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide is sourced from PubChem (CID 162650549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).