(5S)-N-[(3S)-3-cyanothiolan-3-yl]-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C15H13F2N3O2S — CID 95317048

IUPAC(5S)-N-[(3S)-3-cyanothiolan-3-yl]-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESN#C[C@@]1(NC(=O)[C@@H]2CC(c3cc(F)ccc3F)=NO2)CCSC1
InChIInChI=1S/C15H13F2N3O2S/c16-9-1-2-11(17)10(5-9)12-6-13(22-20-12)14(21)19-15(7-18)3-4-23-8-15/h1-2,5,13H,3-4,6,8H2,(H,19,21)/t13-,15-/m0/s1
InChIKeyRTSLWFSJISEFGW-ZFWWWQNUSA-N
MW337.35 g/mol
LogP1.97
Rot. Bonds3

About (5S)-N-[(3S)-3-cyanothiolan-3-yl]-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

(5S)-N-[(3S)-3-cyanothiolan-3-yl]-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 95317048) has the molecular formula C15H13F2N3O2S and a molecular weight of 337.35 g/mol. Its IUPAC name is (5S)-N-[(3S)-3-cyanothiolan-3-yl]-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-[(3S)-3-cyanothiolan-3-yl]-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID95317048
Molecular FormulaC15H13F2N3O2S
Molecular Weight337.35 g/mol
Exact Mass337.07
IUPAC Name(5S)-N-[(3S)-3-cyanothiolan-3-yl]-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESN#C[C@@]1(NC(=O)[C@@H]2CC(c3cc(F)ccc3F)=NO2)CCSC1
InChIInChI=1S/C15H13F2N3O2S/c16-9-1-2-11(17)10(5-9)12-6-13(22-20-12)14(21)19-15(7-18)3-4-23-8-15/h1-2,5,13H,3-4,6,8H2,(H,19,21)/t13-,15-/m0/s1
InChIKeyRTSLWFSJISEFGW-ZFWWWQNUSA-N
XLogP1.97
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(3S)-3-cyanothiolan-3-yl]-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of (5S)-N-[(3S)-3-cyanothiolan-3-yl]-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 95317048) is (5S)-N-[(3S)-3-cyanothiolan-3-yl]-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for (5S)-N-[(3S)-3-cyanothiolan-3-yl]-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for (5S)-N-[(3S)-3-cyanothiolan-3-yl]-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is N#C[C@@]1(NC(=O)[C@@H]2CC(c3cc(F)ccc3F)=NO2)CCSC1.
What is the InChIKey of (5S)-N-[(3S)-3-cyanothiolan-3-yl]-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is RTSLWFSJISEFGW-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H13F2N3O2S/c16-9-1-2-11(17)10(5-9)12-6-13(22-20-12)14(21)19-15(7-18)3-4-23-8-15/h1-2,5,13H,3-4,6,8H2,(H,19,21)/t13-,15-/m0/s1.
What are the key properties of (5S)-N-[(3S)-3-cyanothiolan-3-yl]-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
(5S)-N-[(3S)-3-cyanothiolan-3-yl]-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 337.35 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(3S)-3-cyanothiolan-3-yl]-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 95317048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).