(5S)-N-[(1S)-1-cyanoethyl]-3-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C13H11F2N3O2 — CID 97149441

IUPAC(5S)-N-[(1S)-1-cyanoethyl]-3-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESC[C@@H](C#N)NC(=O)[C@@H]1CC(c2c(F)cccc2F)=NO1
InChIInChI=1S/C13H11F2N3O2/c1-7(6-16)17-13(19)11-5-10(18-20-11)12-8(14)3-2-4-9(12)15/h2-4,7,11H,5H2,1H3,(H,17,19)/t7-,11-/m0/s1
InChIKeyJFDGQYBXBBDTTD-CPCISQLKSA-N
MW279.25 g/mol
LogP1.49
Rot. Bonds3

About (5S)-N-[(1S)-1-cyanoethyl]-3-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

(5S)-N-[(1S)-1-cyanoethyl]-3-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 97149441) has the molecular formula C13H11F2N3O2 and a molecular weight of 279.25 g/mol. Its IUPAC name is (5S)-N-[(1S)-1-cyanoethyl]-3-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-[(1S)-1-cyanoethyl]-3-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID97149441
Molecular FormulaC13H11F2N3O2
Molecular Weight279.25 g/mol
Exact Mass279.08
IUPAC Name(5S)-N-[(1S)-1-cyanoethyl]-3-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESC[C@@H](C#N)NC(=O)[C@@H]1CC(c2c(F)cccc2F)=NO1
InChIInChI=1S/C13H11F2N3O2/c1-7(6-16)17-13(19)11-5-10(18-20-11)12-8(14)3-2-4-9(12)15/h2-4,7,11H,5H2,1H3,(H,17,19)/t7-,11-/m0/s1
InChIKeyJFDGQYBXBBDTTD-CPCISQLKSA-N
XLogP1.49
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(1S)-1-cyanoethyl]-3-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of (5S)-N-[(1S)-1-cyanoethyl]-3-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 97149441) is (5S)-N-[(1S)-1-cyanoethyl]-3-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for (5S)-N-[(1S)-1-cyanoethyl]-3-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for (5S)-N-[(1S)-1-cyanoethyl]-3-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is C[C@@H](C#N)NC(=O)[C@@H]1CC(c2c(F)cccc2F)=NO1.
What is the InChIKey of (5S)-N-[(1S)-1-cyanoethyl]-3-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is JFDGQYBXBBDTTD-CPCISQLKSA-N. The full InChI is InChI=1S/C13H11F2N3O2/c1-7(6-16)17-13(19)11-5-10(18-20-11)12-8(14)3-2-4-9(12)15/h2-4,7,11H,5H2,1H3,(H,17,19)/t7-,11-/m0/s1.
What are the key properties of (5S)-N-[(1S)-1-cyanoethyl]-3-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
(5S)-N-[(1S)-1-cyanoethyl]-3-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 279.25 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(1S)-1-cyanoethyl]-3-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 97149441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).