2-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-N-phenyl-1,3-oxazole-4-carboxamide

C23H26N4O2 — CID 46043241

IUPAC2-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-N-phenyl-1,3-oxazole-4-carboxamide
SMILESCc1ccc(N2CCN(Cc3nc(C(=O)Nc4ccccc4)co3)CC2)cc1C
InChIInChI=1S/C23H26N4O2/c1-17-8-9-20(14-18(17)2)27-12-10-26(11-13-27)15-22-25-21(16-29-22)23(28)24-19-6-4-3-5-7-19/h3-9,14,16H,10-13,15H2,1-2H3,(H,24,28)
InChIKeyMVPXYVYJQJHEJD-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.87
Rot. Bonds5

About 2-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-N-phenyl-1,3-oxazole-4-carboxamide

2-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-N-phenyl-1,3-oxazole-4-carboxamide (PubChem CID 46043241) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 2-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-N-phenyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-N-phenyl-1,3-oxazole-4-carboxamide
PubChem CID46043241
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name2-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-N-phenyl-1,3-oxazole-4-carboxamide
SMILESCc1ccc(N2CCN(Cc3nc(C(=O)Nc4ccccc4)co3)CC2)cc1C
InChIInChI=1S/C23H26N4O2/c1-17-8-9-20(14-18(17)2)27-12-10-26(11-13-27)15-22-25-21(16-29-22)23(28)24-19-6-4-3-5-7-19/h3-9,14,16H,10-13,15H2,1-2H3,(H,24,28)
InChIKeyMVPXYVYJQJHEJD-UHFFFAOYSA-N
XLogP3.87
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-N-phenyl-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-N-phenyl-1,3-oxazole-4-carboxamide (CID 46043241) is 2-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-N-phenyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-N-phenyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-N-phenyl-1,3-oxazole-4-carboxamide is Cc1ccc(N2CCN(Cc3nc(C(=O)Nc4ccccc4)co3)CC2)cc1C.
What is the InChIKey of 2-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-N-phenyl-1,3-oxazole-4-carboxamide?
The InChIKey is MVPXYVYJQJHEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-17-8-9-20(14-18(17)2)27-12-10-26(11-13-27)15-22-25-21(16-29-22)23(28)24-19-6-4-3-5-7-19/h3-9,14,16H,10-13,15H2,1-2H3,(H,24,28).
What are the key properties of 2-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-N-phenyl-1,3-oxazole-4-carboxamide?
2-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-N-phenyl-1,3-oxazole-4-carboxamide has a molecular weight of 390.49 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-N-phenyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 46043241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).