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

C25H30N4O2 — CID 46043248

IUPAC2-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
SMILESCc1ccc(N2CCN(Cc3nc(C(=O)NC(C)c4ccccc4)co3)CC2)cc1C
InChIInChI=1S/C25H30N4O2/c1-18-9-10-22(15-19(18)2)29-13-11-28(12-14-29)16-24-27-23(17-31-24)25(30)26-20(3)21-7-5-4-6-8-21/h4-10,15,17,20H,11-14,16H2,1-3H3,(H,26,30)
InChIKeyBQJVTTIEFPGXSX-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.10
Rot. Bonds6

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

2-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide (PubChem CID 46043248) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 2-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
PubChem CID46043248
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name2-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
SMILESCc1ccc(N2CCN(Cc3nc(C(=O)NC(C)c4ccccc4)co3)CC2)cc1C
InChIInChI=1S/C25H30N4O2/c1-18-9-10-22(15-19(18)2)29-13-11-28(12-14-29)16-24-27-23(17-31-24)25(30)26-20(3)21-7-5-4-6-8-21/h4-10,15,17,20H,11-14,16H2,1-3H3,(H,26,30)
InChIKeyBQJVTTIEFPGXSX-UHFFFAOYSA-N
XLogP4.10
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.10
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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Related Compounds

5-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)furan-2-carboxamide
CID 42850708
2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
CID 46043725
2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
CID 4145467
2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-N-(2-methoxyethyl)-1,3-oxazole-4-carboxamide
CID 42850946
2-[[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]methyl]-N-propyl-1,3-oxazole-4-carboxamide
CID 92986274
2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-oxazole-4-carboxamide
CID 42850944
2-[(4-benzhydrylpiperazin-1-yl)methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide
CID 46055785
2-[[benzyl-[(2-methylphenyl)methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 93158022
N-(3,4-dimethylphenyl)-2-[[4-(3-ethoxy-2-hydroxypropyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 46051266
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-(4-phenylpiperazin-1-yl)acetamide
CID 8688549
2-[[(3-chlorophenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-N-[(1R)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 93156924
2-[[benzyl-[(3-chlorophenyl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
CID 46000191

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide (CID 46043248) is 2-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide is Cc1ccc(N2CCN(Cc3nc(C(=O)NC(C)c4ccccc4)co3)CC2)cc1C.
What is the InChIKey of 2-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is BQJVTTIEFPGXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-18-9-10-22(15-19(18)2)29-13-11-28(12-14-29)16-24-27-23(17-31-24)25(30)26-20(3)21-7-5-4-6-8-21/h4-10,15,17,20H,11-14,16H2,1-3H3,(H,26,30).
What are the key properties of 2-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide?
2-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 418.54 g/mol, XLogP of 4.10, 6 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-(1-phenylethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 46043248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).