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

C22H23FN4O2 — CID 46043340

IUPACN-(4-fluorophenyl)-2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
SMILESCc1ccc(N2CCN(Cc3nc(C(=O)Nc4ccc(F)cc4)co3)CC2)cc1
InChIInChI=1S/C22H23FN4O2/c1-16-2-8-19(9-3-16)27-12-10-26(11-13-27)14-21-25-20(15-29-21)22(28)24-18-6-4-17(23)5-7-18/h2-9,15H,10-14H2,1H3,(H,24,28)
InChIKeyNJKYUFIAQWJSIO-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.70
Rot. Bonds5

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

N-(4-fluorophenyl)-2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 46043340) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
PubChem CID46043340
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC NameN-(4-fluorophenyl)-2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
SMILESCc1ccc(N2CCN(Cc3nc(C(=O)Nc4ccc(F)cc4)co3)CC2)cc1
InChIInChI=1S/C22H23FN4O2/c1-16-2-8-19(9-3-16)27-12-10-26(11-13-27)14-21-25-20(15-29-21)22(28)24-18-6-4-17(23)5-7-18/h2-9,15H,10-14H2,1H3,(H,24,28)
InChIKeyNJKYUFIAQWJSIO-UHFFFAOYSA-N
XLogP3.70
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.70
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 N-(4-fluorophenyl)-2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide (CID 46043340) is N-(4-fluorophenyl)-2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide is Cc1ccc(N2CCN(Cc3nc(C(=O)Nc4ccc(F)cc4)co3)CC2)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is NJKYUFIAQWJSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2/c1-16-2-8-19(9-3-16)27-12-10-26(11-13-27)14-21-25-20(15-29-21)22(28)24-18-6-4-17(23)5-7-18/h2-9,15H,10-14H2,1H3,(H,24,28).
What are the key properties of N-(4-fluorophenyl)-2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide?
N-(4-fluorophenyl)-2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 394.45 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 46043340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).