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

C25H25FN4O6S — CID 170028547

IUPAC(2S)-N-[(1S)-1-cyano-2-[4-[3-(1,1-dioxothietan-3-yl)-2-oxo-1,3-benzoxazol-5-yl]-2-fluorophenyl]ethyl]-1,4-oxazepane-2-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2ccc3oc(=O)n(C4CS(=O)(=O)C4)c3c2)cc1F)NC(=O)[C@@H]1CNCCCO1
InChIInChI=1S/C25H25FN4O6S/c26-20-9-15(2-3-17(20)8-18(11-27)29-24(31)23-12-28-6-1-7-35-23)16-4-5-22-21(10-16)30(25(32)36-22)19-13-37(33,34)14-19/h2-5,9-10,18-19,23,28H,1,6-8,12-14H2,(H,29,31)/t18-,23-/m0/s1
InChIKeyYRHYYYBUHATNSO-MBSDFSHPSA-N
MW528.56 g/mol
LogP1.30
Rot. Bonds6

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

(2S)-N-[(1S)-1-cyano-2-[4-[3-(1,1-dioxothietan-3-yl)-2-oxo-1,3-benzoxazol-5-yl]-2-fluorophenyl]ethyl]-1,4-oxazepane-2-carboxamide (PubChem CID 170028547) has the molecular formula C25H25FN4O6S and a molecular weight of 528.56 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyano-2-[4-[3-(1,1-dioxothietan-3-yl)-2-oxo-1,3-benzoxazol-5-yl]-2-fluorophenyl]ethyl]-1,4-oxazepane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyano-2-[4-[3-(1,1-dioxothietan-3-yl)-2-oxo-1,3-benzoxazol-5-yl]-2-fluorophenyl]ethyl]-1,4-oxazepane-2-carboxamide
PubChem CID170028547
Molecular FormulaC25H25FN4O6S
Molecular Weight528.56 g/mol
Exact Mass528.15
IUPAC Name(2S)-N-[(1S)-1-cyano-2-[4-[3-(1,1-dioxothietan-3-yl)-2-oxo-1,3-benzoxazol-5-yl]-2-fluorophenyl]ethyl]-1,4-oxazepane-2-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2ccc3oc(=O)n(C4CS(=O)(=O)C4)c3c2)cc1F)NC(=O)[C@@H]1CNCCCO1
InChIInChI=1S/C25H25FN4O6S/c26-20-9-15(2-3-17(20)8-18(11-27)29-24(31)23-12-28-6-1-7-35-23)16-4-5-22-21(10-16)30(25(32)36-22)19-13-37(33,34)14-19/h2-5,9-10,18-19,23,28H,1,6-8,12-14H2,(H,29,31)/t18-,23-/m0/s1
InChIKeyYRHYYYBUHATNSO-MBSDFSHPSA-N
XLogP1.30
TPSA143.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.56
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-N-[(1S)-1-cyano-2-[4-[3-(1,1-dioxothietan-3-yl)-2-oxo-1,3-benzoxazol-5-yl]-2-fluorophenyl]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-[4-[3-(1,1-dioxothietan-3-yl)-2-oxo-1,3-benzoxazol-5-yl]-2-fluorophenyl]ethyl]-1,4-oxazepane-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-cyano-2-[4-[3-(1,1-dioxothietan-3-yl)-2-oxo-1,3-benzoxazol-5-yl]-2-fluorophenyl]ethyl]-1,4-oxazepane-2-carboxamide (CID 170028547) is (2S)-N-[(1S)-1-cyano-2-[4-[3-(1,1-dioxothietan-3-yl)-2-oxo-1,3-benzoxazol-5-yl]-2-fluorophenyl]ethyl]-1,4-oxazepane-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyano-2-[4-[3-(1,1-dioxothietan-3-yl)-2-oxo-1,3-benzoxazol-5-yl]-2-fluorophenyl]ethyl]-1,4-oxazepane-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyano-2-[4-[3-(1,1-dioxothietan-3-yl)-2-oxo-1,3-benzoxazol-5-yl]-2-fluorophenyl]ethyl]-1,4-oxazepane-2-carboxamide is N#C[C@H](Cc1ccc(-c2ccc3oc(=O)n(C4CS(=O)(=O)C4)c3c2)cc1F)NC(=O)[C@@H]1CNCCCO1.
What is the InChIKey of (2S)-N-[(1S)-1-cyano-2-[4-[3-(1,1-dioxothietan-3-yl)-2-oxo-1,3-benzoxazol-5-yl]-2-fluorophenyl]ethyl]-1,4-oxazepane-2-carboxamide?
The InChIKey is YRHYYYBUHATNSO-MBSDFSHPSA-N. The full InChI is InChI=1S/C25H25FN4O6S/c26-20-9-15(2-3-17(20)8-18(11-27)29-24(31)23-12-28-6-1-7-35-23)16-4-5-22-21(10-16)30(25(32)36-22)19-13-37(33,34)14-19/h2-5,9-10,18-19,23,28H,1,6-8,12-14H2,(H,29,31)/t18-,23-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyano-2-[4-[3-(1,1-dioxothietan-3-yl)-2-oxo-1,3-benzoxazol-5-yl]-2-fluorophenyl]ethyl]-1,4-oxazepane-2-carboxamide?
(2S)-N-[(1S)-1-cyano-2-[4-[3-(1,1-dioxothietan-3-yl)-2-oxo-1,3-benzoxazol-5-yl]-2-fluorophenyl]ethyl]-1,4-oxazepane-2-carboxamide has a molecular weight of 528.56 g/mol, XLogP of 1.30, 6 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-[4-[3-(1,1-dioxothietan-3-yl)-2-oxo-1,3-benzoxazol-5-yl]-2-fluorophenyl]ethyl]-1,4-oxazepane-2-carboxamide is sourced from PubChem (CID 170028547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).