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

C23H25FN4O2 — CID 46056017

IUPAC2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide
SMILESCc1cccc(N2CCN(Cc3nc(C(=O)Nc4ccc(F)cc4)co3)CC2)c1C
InChIInChI=1S/C23H25FN4O2/c1-16-4-3-5-21(17(16)2)28-12-10-27(11-13-28)14-22-26-20(15-30-22)23(29)25-19-8-6-18(24)7-9-19/h3-9,15H,10-14H2,1-2H3,(H,25,29)
InChIKeyPTQGGKRLEDCJLW-UHFFFAOYSA-N
MW408.48 g/mol
LogP4.01
Rot. Bonds5

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

2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide (PubChem CID 46056017) has the molecular formula C23H25FN4O2 and a molecular weight of 408.48 g/mol. Its IUPAC name is 2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide
PubChem CID46056017
Molecular FormulaC23H25FN4O2
Molecular Weight408.48 g/mol
Exact Mass408.20
IUPAC Name2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide
SMILESCc1cccc(N2CCN(Cc3nc(C(=O)Nc4ccc(F)cc4)co3)CC2)c1C
InChIInChI=1S/C23H25FN4O2/c1-16-4-3-5-21(17(16)2)28-12-10-27(11-13-28)14-22-26-20(15-30-22)23(29)25-19-8-6-18(24)7-9-19/h3-9,15H,10-14H2,1-2H3,(H,25,29)
InChIKeyPTQGGKRLEDCJLW-UHFFFAOYSA-N
XLogP4.01
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide (CID 46056017) is 2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide is Cc1cccc(N2CCN(Cc3nc(C(=O)Nc4ccc(F)cc4)co3)CC2)c1C.
What is the InChIKey of 2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide?
The InChIKey is PTQGGKRLEDCJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2/c1-16-4-3-5-21(17(16)2)28-12-10-27(11-13-28)14-22-26-20(15-30-22)23(29)25-19-8-6-18(24)7-9-19/h3-9,15H,10-14H2,1-2H3,(H,25,29).
What are the key properties of 2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide?
2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide has a molecular weight of 408.48 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 46056017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).