(2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[3-(methylsulfonylmethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide

C24H25FN4O6S — CID 170028595

IUPAC(2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[3-(methylsulfonylmethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
SMILESCS(=O)(=O)Cn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CNCCCO4)c(F)c3)cc21
InChIInChI=1S/C24H25FN4O6S/c1-36(32,33)14-29-20-11-16(5-6-21(20)35-24(29)31)15-3-4-17(19(25)10-15)9-18(12-26)28-23(30)22-13-27-7-2-8-34-22/h3-6,10-11,18,22,27H,2,7-9,13-14H2,1H3,(H,28,30)/t18-,22-/m0/s1
InChIKeyIULBQFPJZZRMTH-AVRDEDQJSA-N
MW516.55 g/mol
LogP1.33
Rot. Bonds7

About (2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[3-(methylsulfonylmethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide

(2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[3-(methylsulfonylmethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide (PubChem CID 170028595) has the molecular formula C24H25FN4O6S and a molecular weight of 516.55 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[3-(methylsulfonylmethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[3-(methylsulfonylmethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
PubChem CID170028595
Molecular FormulaC24H25FN4O6S
Molecular Weight516.55 g/mol
Exact Mass516.15
IUPAC Name(2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[3-(methylsulfonylmethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
SMILESCS(=O)(=O)Cn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CNCCCO4)c(F)c3)cc21
InChIInChI=1S/C24H25FN4O6S/c1-36(32,33)14-29-20-11-16(5-6-21(20)35-24(29)31)15-3-4-17(19(25)10-15)9-18(12-26)28-23(30)22-13-27-7-2-8-34-22/h3-6,10-11,18,22,27H,2,7-9,13-14H2,1H3,(H,28,30)/t18-,22-/m0/s1
InChIKeyIULBQFPJZZRMTH-AVRDEDQJSA-N
XLogP1.33
TPSA143.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.55
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[3-(methylsulfonylmethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[3-(methylsulfonylmethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[3-(methylsulfonylmethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide (CID 170028595) is (2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[3-(methylsulfonylmethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[3-(methylsulfonylmethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[3-(methylsulfonylmethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide is CS(=O)(=O)Cn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CNCCCO4)c(F)c3)cc21.
What is the InChIKey of (2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[3-(methylsulfonylmethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
The InChIKey is IULBQFPJZZRMTH-AVRDEDQJSA-N. The full InChI is InChI=1S/C24H25FN4O6S/c1-36(32,33)14-29-20-11-16(5-6-21(20)35-24(29)31)15-3-4-17(19(25)10-15)9-18(12-26)28-23(30)22-13-27-7-2-8-34-22/h3-6,10-11,18,22,27H,2,7-9,13-14H2,1H3,(H,28,30)/t18-,22-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[3-(methylsulfonylmethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
(2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[3-(methylsulfonylmethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide has a molecular weight of 516.55 g/mol, XLogP of 1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[3-(methylsulfonylmethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide is sourced from PubChem (CID 170028595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).