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

C12H12F2N2O2S — CID 162651551

IUPAC(3R)-N-(3,5-difluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
SMILESO=C1CCSC[C@@H](C(=O)Nc2cc(F)cc(F)c2)N1
InChIInChI=1S/C12H12F2N2O2S/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
InChIKeyRSBXVWZLXNEFFN-JTQLQIEISA-N
MW286.30 g/mol
LogP1.52
Rot. Bonds2

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

(3R)-N-(3,5-difluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide (PubChem CID 162651551) has the molecular formula C12H12F2N2O2S and a molecular weight of 286.30 g/mol. Its IUPAC name is (3R)-N-(3,5-difluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(3,5-difluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
PubChem CID162651551
Molecular FormulaC12H12F2N2O2S
Molecular Weight286.30 g/mol
Exact Mass286.06
IUPAC Name(3R)-N-(3,5-difluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
SMILESO=C1CCSC[C@@H](C(=O)Nc2cc(F)cc(F)c2)N1
InChIInChI=1S/C12H12F2N2O2S/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
InChIKeyRSBXVWZLXNEFFN-JTQLQIEISA-N
XLogP1.52
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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N'-phenyl-N-(2-sulfanylethyl)oxamide
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N-Cyclopentyl-N-cyclopentylcarbamoylmethyl-2-[(4-fluoro-phenylcarbamoyl)-methanesulfinyl]-acetamide
CID 644408
2-(2,4-dioxo-3-thiazolidinyl)-N-(2,3,4-trifluorophenyl)acetamide
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N-[2-(tert-butylsulfanyl)ethyl]-N~2~-(4-fluorophenyl)-N~2~-(methylsulfonyl)glycinamide
CID 2290624
N-Cyclopentylcarbamoylmethyl-N-(2-fluoro-phenyl)-2-[(4-fluoro-phenylcarbamoyl)-methanesulfinyl]-acetamide
CID 3182151
N-(3-fluorophenyl)-2-(4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl)acetamide
CID 3236072
N-[2-(3-fluoroanilino)-2-oxoethyl]-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide
CID 9439211
(3R)-N-(3,5-dichlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 162643926
(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

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(3,5-difluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The IUPAC name of (3R)-N-(3,5-difluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide (CID 162651551) is (3R)-N-(3,5-difluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide.
What is the SMILES notation for (3R)-N-(3,5-difluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The canonical SMILES for (3R)-N-(3,5-difluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide is O=C1CCSC[C@@H](C(=O)Nc2cc(F)cc(F)c2)N1.
What is the InChIKey of (3R)-N-(3,5-difluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The InChIKey is RSBXVWZLXNEFFN-JTQLQIEISA-N. The full InChI is InChI=1S/C12H12F2N2O2S/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-(3,5-difluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
(3R)-N-(3,5-difluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide has a molecular weight of 286.30 g/mol, XLogP of 1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(3,5-difluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide is sourced from PubChem (CID 162651551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).