4-[(E)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide

C22H22N4O3 — CID 70157831

IUPAC4-[(E)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide
SMILESCc1ccccc1C1=N/C(=C/N2CCN(C(=O)Nc3ccccc3)CC2)C(=O)O1
InChIInChI=1S/C22H22N4O3/c1-16-7-5-6-10-18(16)20-24-19(21(27)29-20)15-25-11-13-26(14-12-25)22(28)23-17-8-3-2-4-9-17/h2-10,15H,11-14H2,1H3,(H,23,28)/b19-15+
InChIKeyIUYANXPUZYUSGS-XDJHFCHBSA-N
MW390.44 g/mol
LogP2.99
Rot. Bonds3

About 4-[(E)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide

4-[(E)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide (PubChem CID 70157831) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 4-[(E)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(E)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide
PubChem CID70157831
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name4-[(E)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide
SMILESCc1ccccc1C1=N/C(=C/N2CCN(C(=O)Nc3ccccc3)CC2)C(=O)O1
InChIInChI=1S/C22H22N4O3/c1-16-7-5-6-10-18(16)20-24-19(21(27)29-20)15-25-11-13-26(14-12-25)22(28)23-17-8-3-2-4-9-17/h2-10,15H,11-14H2,1H3,(H,23,28)/b19-15+
InChIKeyIUYANXPUZYUSGS-XDJHFCHBSA-N
XLogP2.99
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(1-benzofuran-4-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide
CID 70157634
4-[(E)-[5-oxo-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide
CID 70158547
4-[[2-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide
CID 70156111
4-(5-methyl-1,3,4-oxadiazole-2-carbonyl)-N-phenylpiperazine-1-carboxamide
CID 110396026
4-[(2-methylphenyl)carbamothioyl]-N-phenylpiperazine-1-carboxamide
CID 9240899
4-[4-[(2-methylbenzoyl)amino]phenyl]-N-phenylpiperazine-1-carboxamide
CID 1056962
4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)-N-phenylpiperazine-1-carboxamide
CID 42689553
4-[(2-methylphenyl)methylsulfonyl]-N-phenylpiperazine-1-carboxamide
CID 110637840
4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-N-phenylpiperazine-1-carboxamide
CID 42689627
1-N,4-N-bis(4-methylphenyl)piperazine-1,4-dicarboxamide
CID 4055899
4,4-dimethyl-N-phenylpiperidine-1-carboxamide
CID 110749467
N-phenyl-4-propylpiperazine-1-carboxamide
CID 17383007

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide?
The IUPAC name of 4-[(E)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide (CID 70157831) is 4-[(E)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[(E)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide?
The canonical SMILES for 4-[(E)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide is Cc1ccccc1C1=N/C(=C/N2CCN(C(=O)Nc3ccccc3)CC2)C(=O)O1.
What is the InChIKey of 4-[(E)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide?
The InChIKey is IUYANXPUZYUSGS-XDJHFCHBSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-16-7-5-6-10-18(16)20-24-19(21(27)29-20)15-25-11-13-26(14-12-25)22(28)23-17-8-3-2-4-9-17/h2-10,15H,11-14H2,1H3,(H,23,28)/b19-15+.
What are the key properties of 4-[(E)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide?
4-[(E)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide has a molecular weight of 390.44 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 70157831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).