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

C22H32FN5O2 — CID 24719798

IUPAC3-ethyl-1-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-1-(2-methylpropyl)urea
SMILESCCNC(=O)N(Cc1c(-c2ccc(F)cc2)noc1N1CCN(C)CC1)CC(C)C
InChIInChI=1S/C22H32FN5O2/c1-5-24-22(29)28(14-16(2)3)15-19-20(17-6-8-18(23)9-7-17)25-30-21(19)27-12-10-26(4)11-13-27/h6-9,16H,5,10-15H2,1-4H3,(H,24,29)
InChIKeyURMADZXLJJFGDW-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.42
Rot. Bonds7

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

3-ethyl-1-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-1-(2-methylpropyl)urea (PubChem CID 24719798) has the molecular formula C22H32FN5O2 and a molecular weight of 417.53 g/mol. Its IUPAC name is 3-ethyl-1-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-1-(2-methylpropyl)urea.

Molecular Properties

Compound Name3-ethyl-1-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-1-(2-methylpropyl)urea
PubChem CID24719798
Molecular FormulaC22H32FN5O2
Molecular Weight417.53 g/mol
Exact Mass417.25
IUPAC Name3-ethyl-1-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-1-(2-methylpropyl)urea
SMILESCCNC(=O)N(Cc1c(-c2ccc(F)cc2)noc1N1CCN(C)CC1)CC(C)C
InChIInChI=1S/C22H32FN5O2/c1-5-24-22(29)28(14-16(2)3)15-19-20(17-6-8-18(23)9-7-17)25-30-21(19)27-12-10-26(4)11-13-27/h6-9,16H,5,10-15H2,1-4H3,(H,24,29)
InChIKeyURMADZXLJJFGDW-UHFFFAOYSA-N
XLogP3.42
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-1-(2-methylpropyl)urea?
The IUPAC name of 3-ethyl-1-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-1-(2-methylpropyl)urea (CID 24719798) is 3-ethyl-1-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-1-(2-methylpropyl)urea.
What is the SMILES notation for 3-ethyl-1-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-1-(2-methylpropyl)urea?
The canonical SMILES for 3-ethyl-1-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-1-(2-methylpropyl)urea is CCNC(=O)N(Cc1c(-c2ccc(F)cc2)noc1N1CCN(C)CC1)CC(C)C.
What is the InChIKey of 3-ethyl-1-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-1-(2-methylpropyl)urea?
The InChIKey is URMADZXLJJFGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN5O2/c1-5-24-22(29)28(14-16(2)3)15-19-20(17-6-8-18(23)9-7-17)25-30-21(19)27-12-10-26(4)11-13-27/h6-9,16H,5,10-15H2,1-4H3,(H,24,29).
What are the key properties of 3-ethyl-1-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-1-(2-methylpropyl)urea?
3-ethyl-1-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-1-(2-methylpropyl)urea has a molecular weight of 417.53 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-1-(2-methylpropyl)urea is sourced from PubChem (CID 24719798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).