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

C25H26N4O2S — CID 122653949

IUPAC1-[3-(2-methylphenyl)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one
SMILESCc1ccccc1-c1cccc(N2CC(N3CCN(C(=O)c4nccs4)CC3)CC2=O)c1
InChIInChI=1S/C25H26N4O2S/c1-18-5-2-3-8-22(18)19-6-4-7-20(15-19)29-17-21(16-23(29)30)27-10-12-28(13-11-27)25(31)24-26-9-14-32-24/h2-9,14-15,21H,10-13,16-17H2,1H3
InChIKeyQLZKOLKDRJMHKM-UHFFFAOYSA-N
MW446.58 g/mol
LogP3.68
Rot. Bonds4

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

1-[3-(2-methylphenyl)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one (PubChem CID 122653949) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is 1-[3-(2-methylphenyl)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-(2-methylphenyl)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one
PubChem CID122653949
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC Name1-[3-(2-methylphenyl)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one
SMILESCc1ccccc1-c1cccc(N2CC(N3CCN(C(=O)c4nccs4)CC3)CC2=O)c1
InChIInChI=1S/C25H26N4O2S/c1-18-5-2-3-8-22(18)19-6-4-7-20(15-19)29-17-21(16-23(29)30)27-10-12-28(13-11-27)25(31)24-26-9-14-32-24/h2-9,14-15,21H,10-13,16-17H2,1H3
InChIKeyQLZKOLKDRJMHKM-UHFFFAOYSA-N
XLogP3.68
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylphenyl)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one?
The IUPAC name of 1-[3-(2-methylphenyl)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one (CID 122653949) is 1-[3-(2-methylphenyl)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-(2-methylphenyl)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-(2-methylphenyl)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one is Cc1ccccc1-c1cccc(N2CC(N3CCN(C(=O)c4nccs4)CC3)CC2=O)c1.
What is the InChIKey of 1-[3-(2-methylphenyl)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one?
The InChIKey is QLZKOLKDRJMHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-18-5-2-3-8-22(18)19-6-4-7-20(15-19)29-17-21(16-23(29)30)27-10-12-28(13-11-27)25(31)24-26-9-14-32-24/h2-9,14-15,21H,10-13,16-17H2,1H3.
What are the key properties of 1-[3-(2-methylphenyl)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one?
1-[3-(2-methylphenyl)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one has a molecular weight of 446.58 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylphenyl)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 122653949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).