N-(2-amino-2-oxoethyl)-3-(1,3-benzoxazol-2-yl)prop-2-enamide

C12H11N3O3 — CID 76873687

IUPACN-(2-amino-2-oxoethyl)-3-(1,3-benzoxazol-2-yl)prop-2-enamide
SMILESNC(=O)CNC(=O)C=Cc1nc2ccccc2o1
InChIInChI=1S/C12H11N3O3/c13-10(16)7-14-11(17)5-6-12-15-8-3-1-2-4-9(8)18-12/h1-6H,7H2,(H2,13,16)(H,14,17)
InChIKeyNNJAKPWHFHIYFY-UHFFFAOYSA-N
MW245.24 g/mol
LogP0.44
Rot. Bonds4

About N-(2-amino-2-oxoethyl)-3-(1,3-benzoxazol-2-yl)prop-2-enamide

N-(2-amino-2-oxoethyl)-3-(1,3-benzoxazol-2-yl)prop-2-enamide (PubChem CID 76873687) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-3-(1,3-benzoxazol-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-3-(1,3-benzoxazol-2-yl)prop-2-enamide
PubChem CID76873687
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC NameN-(2-amino-2-oxoethyl)-3-(1,3-benzoxazol-2-yl)prop-2-enamide
SMILESNC(=O)CNC(=O)C=Cc1nc2ccccc2o1
InChIInChI=1S/C12H11N3O3/c13-10(16)7-14-11(17)5-6-12-15-8-3-1-2-4-9(8)18-12/h1-6H,7H2,(H2,13,16)(H,14,17)
InChIKeyNNJAKPWHFHIYFY-UHFFFAOYSA-N
XLogP0.44
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-(2-amino-2-oxoethyl)-3-(1,3-benzoxazol-2-yl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1,3-benzoxazol-2-yl)-N-(2-bromoprop-2-enyl)prop-2-enamide
CID 91942685
3-(1,3-benzoxazol-2-yl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 77055782
3-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-methylpropanoic acid
CID 76953448
(Z)-3-(1,3-benzoxazol-2-yl)-N-[2-(methanesulfonamido)ethyl]prop-2-enamide
CID 94653719
3-(1,3-benzoxazol-2-yl)-N-(2-hydroxy-2-methylbutyl)prop-2-enamide
CID 77056591
3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]butanoic acid
CID 43360838
(E)-3-(1,3-benzoxazol-2-yl)-N-phenylmethoxyprop-2-enamide
CID 32578190
(E)-3-(1,3-benzoxazol-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]prop-2-enamide
CID 51189008
ethyl (Z)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 153326017
(E)-3-(1,3-benzoxazol-2-yl)-N-pyridin-4-ylprop-2-enamide
CID 39471728
3-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-3-methylbutanoic acid
CID 77058394
(Z)-3-(1,3-benzoxazol-2-yl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]prop-2-enamide
CID 97462691

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-3-(1,3-benzoxazol-2-yl)prop-2-enamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-3-(1,3-benzoxazol-2-yl)prop-2-enamide (CID 76873687) is N-(2-amino-2-oxoethyl)-3-(1,3-benzoxazol-2-yl)prop-2-enamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-3-(1,3-benzoxazol-2-yl)prop-2-enamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-3-(1,3-benzoxazol-2-yl)prop-2-enamide is NC(=O)CNC(=O)C=Cc1nc2ccccc2o1.
What is the InChIKey of N-(2-amino-2-oxoethyl)-3-(1,3-benzoxazol-2-yl)prop-2-enamide?
The InChIKey is NNJAKPWHFHIYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c13-10(16)7-14-11(17)5-6-12-15-8-3-1-2-4-9(8)18-12/h1-6H,7H2,(H2,13,16)(H,14,17).
What are the key properties of N-(2-amino-2-oxoethyl)-3-(1,3-benzoxazol-2-yl)prop-2-enamide?
N-(2-amino-2-oxoethyl)-3-(1,3-benzoxazol-2-yl)prop-2-enamide has a molecular weight of 245.24 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-3-(1,3-benzoxazol-2-yl)prop-2-enamide is sourced from PubChem (CID 76873687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).