1-benzyl-1-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-3-(4-methylphenyl)urea

C30H32FN5O2 — CID 46027937

IUPAC1-benzyl-1-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)N(Cc2ccccc2)Cc2c(-c3ccc(F)cc3)noc2N2CCN(C)CC2)cc1
InChIInChI=1S/C30H32FN5O2/c1-22-8-14-26(15-9-22)32-30(37)36(20-23-6-4-3-5-7-23)21-27-28(24-10-12-25(31)13-11-24)33-38-29(27)35-18-16-34(2)17-19-35/h3-15H,16-21H2,1-2H3,(H,32,37)
InChIKeyAUFCHMGQRQSUHZ-UHFFFAOYSA-N
MW513.62 g/mol
LogP5.78
Rot. Bonds7

About 1-benzyl-1-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-3-(4-methylphenyl)urea

1-benzyl-1-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-3-(4-methylphenyl)urea (PubChem CID 46027937) has the molecular formula C30H32FN5O2 and a molecular weight of 513.62 g/mol. Its IUPAC name is 1-benzyl-1-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-benzyl-1-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-3-(4-methylphenyl)urea
PubChem CID46027937
Molecular FormulaC30H32FN5O2
Molecular Weight513.62 g/mol
Exact Mass513.25
IUPAC Name1-benzyl-1-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)N(Cc2ccccc2)Cc2c(-c3ccc(F)cc3)noc2N2CCN(C)CC2)cc1
InChIInChI=1S/C30H32FN5O2/c1-22-8-14-26(15-9-22)32-30(37)36(20-23-6-4-3-5-7-23)21-27-28(24-10-12-25(31)13-11-24)33-38-29(27)35-18-16-34(2)17-19-35/h3-15H,16-21H2,1-2H3,(H,32,37)
InChIKeyAUFCHMGQRQSUHZ-UHFFFAOYSA-N
XLogP5.78
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.62
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-benzyl-1-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-3-(4-methylphenyl)urea (CID 46027937) is 1-benzyl-1-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-benzyl-1-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-benzyl-1-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)N(Cc2ccccc2)Cc2c(-c3ccc(F)cc3)noc2N2CCN(C)CC2)cc1.
What is the InChIKey of 1-benzyl-1-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-3-(4-methylphenyl)urea?
The InChIKey is AUFCHMGQRQSUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN5O2/c1-22-8-14-26(15-9-22)32-30(37)36(20-23-6-4-3-5-7-23)21-27-28(24-10-12-25(31)13-11-24)33-38-29(27)35-18-16-34(2)17-19-35/h3-15H,16-21H2,1-2H3,(H,32,37).
What are the key properties of 1-benzyl-1-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-3-(4-methylphenyl)urea?
1-benzyl-1-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-3-(4-methylphenyl)urea has a molecular weight of 513.62 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 46027937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).