1-[3-(4-fluoro-2-methylphenyl)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one

C25H25FN4O2S — CID 122653888

IUPAC1-[3-(4-fluoro-2-methylphenyl)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one
SMILESCc1cc(F)ccc1-c1cccc(N2CC(N3CCN(C(=O)c4nccs4)CC3)CC2=O)c1
InChIInChI=1S/C25H25FN4O2S/c1-17-13-19(26)5-6-22(17)18-3-2-4-20(14-18)30-16-21(15-23(30)31)28-8-10-29(11-9-28)25(32)24-27-7-12-33-24/h2-7,12-14,21H,8-11,15-16H2,1H3
InChIKeyINIXSYASTGUBCN-UHFFFAOYSA-N
MW464.57 g/mol
LogP3.82
Rot. Bonds4

About 1-[3-(4-fluoro-2-methylphenyl)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one

1-[3-(4-fluoro-2-methylphenyl)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one (PubChem CID 122653888) has the molecular formula C25H25FN4O2S and a molecular weight of 464.57 g/mol. Its IUPAC name is 1-[3-(4-fluoro-2-methylphenyl)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-(4-fluoro-2-methylphenyl)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one
PubChem CID122653888
Molecular FormulaC25H25FN4O2S
Molecular Weight464.57 g/mol
Exact Mass464.17
IUPAC Name1-[3-(4-fluoro-2-methylphenyl)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one
SMILESCc1cc(F)ccc1-c1cccc(N2CC(N3CCN(C(=O)c4nccs4)CC3)CC2=O)c1
InChIInChI=1S/C25H25FN4O2S/c1-17-13-19(26)5-6-22(17)18-3-2-4-20(14-18)30-16-21(15-23(30)31)28-8-10-29(11-9-28)25(32)24-27-7-12-33-24/h2-7,12-14,21H,8-11,15-16H2,1H3
InChIKeyINIXSYASTGUBCN-UHFFFAOYSA-N
XLogP3.82
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluoro-2-methylphenyl)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one?
The IUPAC name of 1-[3-(4-fluoro-2-methylphenyl)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one (CID 122653888) is 1-[3-(4-fluoro-2-methylphenyl)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-(4-fluoro-2-methylphenyl)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-(4-fluoro-2-methylphenyl)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one is Cc1cc(F)ccc1-c1cccc(N2CC(N3CCN(C(=O)c4nccs4)CC3)CC2=O)c1.
What is the InChIKey of 1-[3-(4-fluoro-2-methylphenyl)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one?
The InChIKey is INIXSYASTGUBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O2S/c1-17-13-19(26)5-6-22(17)18-3-2-4-20(14-18)30-16-21(15-23(30)31)28-8-10-29(11-9-28)25(32)24-27-7-12-33-24/h2-7,12-14,21H,8-11,15-16H2,1H3.
What are the key properties of 1-[3-(4-fluoro-2-methylphenyl)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one?
1-[3-(4-fluoro-2-methylphenyl)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one has a molecular weight of 464.57 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluoro-2-methylphenyl)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 122653888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).