3-cyano-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propanamide

C13H13N3O3 — CID 115173971

IUPAC3-cyano-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propanamide
SMILESN#CCCC(=O)NCCc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C13H13N3O3/c14-6-1-2-12(17)15-7-5-9-3-4-11-10(8-9)16-13(18)19-11/h3-4,8H,1-2,5,7H2,(H,15,17)(H,16,18)
InChIKeyDAAANGKUSNDHEZ-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.08
Rot. Bonds5

About 3-cyano-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propanamide

3-cyano-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propanamide (PubChem CID 115173971) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 3-cyano-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-cyano-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propanamide
PubChem CID115173971
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name3-cyano-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propanamide
SMILESN#CCCC(=O)NCCc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C13H13N3O3/c14-6-1-2-12(17)15-7-5-9-3-4-11-10(8-9)16-13(18)19-11/h3-4,8H,1-2,5,7H2,(H,15,17)(H,16,18)
InChIKeyDAAANGKUSNDHEZ-UHFFFAOYSA-N
XLogP1.08
TPSA98.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propanamide
CID 115162652
4-amino-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]butanamide
CID 115155445
3-(2-oxo-3H-1,3-benzoxazol-5-yl)-N-propylpropanamide
CID 110390366
2-(ethylamino)-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]acetamide
CID 115158063
N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]-2-phenoxyacetamide
CID 110665315
2-(2-fluorophenyl)-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]acetamide
CID 110665351
N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]cyclopropanecarboxamide
CID 110665279
4-fluoro-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]benzamide
CID 110665296
5-bromo-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]furan-2-carboxamide
CID 110665271
3-cyano-N-[2-(2-methyl-1,3-benzoxazol-5-yl)ethyl]propanamide
CID 115173969
N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]cyclopentanecarboxamide
CID 110665286
2-(2-methylphenoxy)-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]acetamide
CID 110665357

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propanamide?
The IUPAC name of 3-cyano-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propanamide (CID 115173971) is 3-cyano-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propanamide.
What is the SMILES notation for 3-cyano-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propanamide?
The canonical SMILES for 3-cyano-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propanamide is N#CCCC(=O)NCCc1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 3-cyano-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propanamide?
The InChIKey is DAAANGKUSNDHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c14-6-1-2-12(17)15-7-5-9-3-4-11-10(8-9)16-13(18)19-11/h3-4,8H,1-2,5,7H2,(H,15,17)(H,16,18).
What are the key properties of 3-cyano-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propanamide?
3-cyano-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propanamide has a molecular weight of 259.26 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propanamide is sourced from PubChem (CID 115173971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).