4-[3-(4-fluorophenyl)-1,2-oxazole-5-carbonyl]-3-(2-methylpropyl)-6-thiophen-2-ylpiperazin-2-one

C22H22FN3O3S — CID 77456588

IUPAC4-[3-(4-fluorophenyl)-1,2-oxazole-5-carbonyl]-3-(2-methylpropyl)-6-thiophen-2-ylpiperazin-2-one
SMILESCC(C)CC1C(=O)NC(c2cccs2)CN1C(=O)c1cc(-c2ccc(F)cc2)no1
InChIInChI=1S/C22H22FN3O3S/c1-13(2)10-18-21(27)24-17(20-4-3-9-30-20)12-26(18)22(28)19-11-16(25-29-19)14-5-7-15(23)8-6-14/h3-9,11,13,17-18H,10,12H2,1-2H3,(H,24,27)
InChIKeyUMFSHECCIRGLSO-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.27
Rot. Bonds5

About 4-[3-(4-fluorophenyl)-1,2-oxazole-5-carbonyl]-3-(2-methylpropyl)-6-thiophen-2-ylpiperazin-2-one

4-[3-(4-fluorophenyl)-1,2-oxazole-5-carbonyl]-3-(2-methylpropyl)-6-thiophen-2-ylpiperazin-2-one (PubChem CID 77456588) has the molecular formula C22H22FN3O3S and a molecular weight of 427.50 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)-1,2-oxazole-5-carbonyl]-3-(2-methylpropyl)-6-thiophen-2-ylpiperazin-2-one.

Molecular Properties

Compound Name4-[3-(4-fluorophenyl)-1,2-oxazole-5-carbonyl]-3-(2-methylpropyl)-6-thiophen-2-ylpiperazin-2-one
PubChem CID77456588
Molecular FormulaC22H22FN3O3S
Molecular Weight427.50 g/mol
Exact Mass427.14
IUPAC Name4-[3-(4-fluorophenyl)-1,2-oxazole-5-carbonyl]-3-(2-methylpropyl)-6-thiophen-2-ylpiperazin-2-one
SMILESCC(C)CC1C(=O)NC(c2cccs2)CN1C(=O)c1cc(-c2ccc(F)cc2)no1
InChIInChI=1S/C22H22FN3O3S/c1-13(2)10-18-21(27)24-17(20-4-3-9-30-20)12-26(18)22(28)19-11-16(25-29-19)14-5-7-15(23)8-6-14/h3-9,11,13,17-18H,10,12H2,1-2H3,(H,24,27)
InChIKeyUMFSHECCIRGLSO-UHFFFAOYSA-N
XLogP4.27
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorophenyl)-1,2-oxazole-5-carbonyl]-3-(2-methylpropyl)-6-thiophen-2-ylpiperazin-2-one?
The IUPAC name of 4-[3-(4-fluorophenyl)-1,2-oxazole-5-carbonyl]-3-(2-methylpropyl)-6-thiophen-2-ylpiperazin-2-one (CID 77456588) is 4-[3-(4-fluorophenyl)-1,2-oxazole-5-carbonyl]-3-(2-methylpropyl)-6-thiophen-2-ylpiperazin-2-one.
What is the SMILES notation for 4-[3-(4-fluorophenyl)-1,2-oxazole-5-carbonyl]-3-(2-methylpropyl)-6-thiophen-2-ylpiperazin-2-one?
The canonical SMILES for 4-[3-(4-fluorophenyl)-1,2-oxazole-5-carbonyl]-3-(2-methylpropyl)-6-thiophen-2-ylpiperazin-2-one is CC(C)CC1C(=O)NC(c2cccs2)CN1C(=O)c1cc(-c2ccc(F)cc2)no1.
What is the InChIKey of 4-[3-(4-fluorophenyl)-1,2-oxazole-5-carbonyl]-3-(2-methylpropyl)-6-thiophen-2-ylpiperazin-2-one?
The InChIKey is UMFSHECCIRGLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3S/c1-13(2)10-18-21(27)24-17(20-4-3-9-30-20)12-26(18)22(28)19-11-16(25-29-19)14-5-7-15(23)8-6-14/h3-9,11,13,17-18H,10,12H2,1-2H3,(H,24,27).
What are the key properties of 4-[3-(4-fluorophenyl)-1,2-oxazole-5-carbonyl]-3-(2-methylpropyl)-6-thiophen-2-ylpiperazin-2-one?
4-[3-(4-fluorophenyl)-1,2-oxazole-5-carbonyl]-3-(2-methylpropyl)-6-thiophen-2-ylpiperazin-2-one has a molecular weight of 427.50 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorophenyl)-1,2-oxazole-5-carbonyl]-3-(2-methylpropyl)-6-thiophen-2-ylpiperazin-2-one is sourced from PubChem (CID 77456588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).