2-(4-acetamidophenyl)-N-[1-[(1-amino-1-oxobut-2-en-2-yl)amino]-1-oxobut-2-en-2-yl]-1,3-oxazole-4-carboxamide

C20H21N5O5 — CID 174100698

IUPAC2-(4-acetamidophenyl)-N-[1-[(1-amino-1-oxobut-2-en-2-yl)amino]-1-oxobut-2-en-2-yl]-1,3-oxazole-4-carboxamide
SMILESCC=C(NC(=O)C(=CC)NC(=O)c1coc(-c2ccc(NC(C)=O)cc2)n1)C(N)=O
InChIInChI=1S/C20H21N5O5/c1-4-14(17(21)27)23-18(28)15(5-2)24-19(29)16-10-30-20(25-16)12-6-8-13(9-7-12)22-11(3)26/h4-10H,1-3H3,(H2,21,27)(H,22,26)(H,23,28)(H,24,29)
InChIKeyCVGYZDHJYMSFMH-UHFFFAOYSA-N
MW411.42 g/mol
LogP1.44
Rot. Bonds7

About 2-(4-acetamidophenyl)-N-[1-[(1-amino-1-oxobut-2-en-2-yl)amino]-1-oxobut-2-en-2-yl]-1,3-oxazole-4-carboxamide

2-(4-acetamidophenyl)-N-[1-[(1-amino-1-oxobut-2-en-2-yl)amino]-1-oxobut-2-en-2-yl]-1,3-oxazole-4-carboxamide (PubChem CID 174100698) has the molecular formula C20H21N5O5 and a molecular weight of 411.42 g/mol. Its IUPAC name is 2-(4-acetamidophenyl)-N-[1-[(1-amino-1-oxobut-2-en-2-yl)amino]-1-oxobut-2-en-2-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-(4-acetamidophenyl)-N-[1-[(1-amino-1-oxobut-2-en-2-yl)amino]-1-oxobut-2-en-2-yl]-1,3-oxazole-4-carboxamide
PubChem CID174100698
Molecular FormulaC20H21N5O5
Molecular Weight411.42 g/mol
Exact Mass411.15
IUPAC Name2-(4-acetamidophenyl)-N-[1-[(1-amino-1-oxobut-2-en-2-yl)amino]-1-oxobut-2-en-2-yl]-1,3-oxazole-4-carboxamide
SMILESCC=C(NC(=O)C(=CC)NC(=O)c1coc(-c2ccc(NC(C)=O)cc2)n1)C(N)=O
InChIInChI=1S/C20H21N5O5/c1-4-14(17(21)27)23-18(28)15(5-2)24-19(29)16-10-30-20(25-16)12-6-8-13(9-7-12)22-11(3)26/h4-10H,1-3H3,(H2,21,27)(H,22,26)(H,23,28)(H,24,29)
InChIKeyCVGYZDHJYMSFMH-UHFFFAOYSA-N
XLogP1.44
TPSA156.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(4-acetamidophenyl)-N-[1-[(1-amino-1-oxobut-2-en-2-yl)amino]-1-oxobut-2-en-2-yl]-1,3-oxazole-4-carboxamide 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

2-(4-acetamidophenyl)-N-[(Z)-1-[[(E)-1-amino-1-oxobut-2-en-2-yl]amino]-1-oxobut-2-en-2-yl]-1,3-thiazole-4-carboxamide
CID 169151157
methyl 2-[2-[[2-(4-acetamidophenyl)-1,3-oxazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate
CID 169151278
2-(4-aminophenyl)-N-(4-chlorophenyl)-1,3-oxazole-4-carboxamide
CID 3857565
N-(4-carbamoylphenyl)-2-(3,4-dichlorophenyl)-1,3-oxazole-4-carboxamide
CID 84552776
2-(6-amino-3-pyridinyl)-N-(4-iodophenyl)-1,3-oxazole-4-carboxamide
CID 3273917
2-(3,4-dichlorophenyl)-N-(4-ethylphenyl)-1,3-oxazole-4-carboxamide
CID 84552922
2-(3,4-dichlorophenyl)-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide
CID 84552881
1-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethanone
CID 115084506
2-(3,4-dichlorophenyl)-N-(3,4-diethoxyphenyl)-1,3-oxazole-4-carboxamide
CID 84552982
N-(4-acetamidophenyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-carboxamide
CID 110392173
2-(4-aminophenyl)-N-(4-morpholin-4-ylphenyl)-1,3-oxazole-4-carboxamide
CID 3854955
1-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]ethanone
CID 115084507

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetamidophenyl)-N-[1-[(1-amino-1-oxobut-2-en-2-yl)amino]-1-oxobut-2-en-2-yl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-(4-acetamidophenyl)-N-[1-[(1-amino-1-oxobut-2-en-2-yl)amino]-1-oxobut-2-en-2-yl]-1,3-oxazole-4-carboxamide (CID 174100698) is 2-(4-acetamidophenyl)-N-[1-[(1-amino-1-oxobut-2-en-2-yl)amino]-1-oxobut-2-en-2-yl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-(4-acetamidophenyl)-N-[1-[(1-amino-1-oxobut-2-en-2-yl)amino]-1-oxobut-2-en-2-yl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-(4-acetamidophenyl)-N-[1-[(1-amino-1-oxobut-2-en-2-yl)amino]-1-oxobut-2-en-2-yl]-1,3-oxazole-4-carboxamide is CC=C(NC(=O)C(=CC)NC(=O)c1coc(-c2ccc(NC(C)=O)cc2)n1)C(N)=O.
What is the InChIKey of 2-(4-acetamidophenyl)-N-[1-[(1-amino-1-oxobut-2-en-2-yl)amino]-1-oxobut-2-en-2-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is CVGYZDHJYMSFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O5/c1-4-14(17(21)27)23-18(28)15(5-2)24-19(29)16-10-30-20(25-16)12-6-8-13(9-7-12)22-11(3)26/h4-10H,1-3H3,(H2,21,27)(H,22,26)(H,23,28)(H,24,29).
What are the key properties of 2-(4-acetamidophenyl)-N-[1-[(1-amino-1-oxobut-2-en-2-yl)amino]-1-oxobut-2-en-2-yl]-1,3-oxazole-4-carboxamide?
2-(4-acetamidophenyl)-N-[1-[(1-amino-1-oxobut-2-en-2-yl)amino]-1-oxobut-2-en-2-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 411.42 g/mol, XLogP of 1.44, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetamidophenyl)-N-[1-[(1-amino-1-oxobut-2-en-2-yl)amino]-1-oxobut-2-en-2-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 174100698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).