3-methyl-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-5-(2-phenylphenyl)pyrrolidin-2-one

C28H26N2OS — CID 69083752

IUPAC3-methyl-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-5-(2-phenylphenyl)pyrrolidin-2-one
SMILESCc1nc(-c2cccc(CN3C(=O)C(C)CC3c3ccccc3-c3ccccc3)c2)cs1
InChIInChI=1S/C28H26N2OS/c1-19-15-27(25-14-7-6-13-24(25)22-10-4-3-5-11-22)30(28(19)31)17-21-9-8-12-23(16-21)26-18-32-20(2)29-26/h3-14,16,18-19,27H,15,17H2,1-2H3
InChIKeyUPZMCGJCIWXNRH-UHFFFAOYSA-N
MW438.60 g/mol
LogP6.90
Rot. Bonds5

About 3-methyl-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-5-(2-phenylphenyl)pyrrolidin-2-one

3-methyl-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-5-(2-phenylphenyl)pyrrolidin-2-one (PubChem CID 69083752) has the molecular formula C28H26N2OS and a molecular weight of 438.60 g/mol. Its IUPAC name is 3-methyl-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-5-(2-phenylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-methyl-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-5-(2-phenylphenyl)pyrrolidin-2-one
PubChem CID69083752
Molecular FormulaC28H26N2OS
Molecular Weight438.60 g/mol
Exact Mass438.18
IUPAC Name3-methyl-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-5-(2-phenylphenyl)pyrrolidin-2-one
SMILESCc1nc(-c2cccc(CN3C(=O)C(C)CC3c3ccccc3-c3ccccc3)c2)cs1
InChIInChI=1S/C28H26N2OS/c1-19-15-27(25-14-7-6-13-24(25)22-10-4-3-5-11-22)30(28(19)31)17-21-9-8-12-23(16-21)26-18-32-20(2)29-26/h3-14,16,18-19,27H,15,17H2,1-2H3
InChIKeyUPZMCGJCIWXNRH-UHFFFAOYSA-N
XLogP6.90
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.60
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-5-(2-phenylphenyl)pyrrolidin-2-one?
The IUPAC name of 3-methyl-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-5-(2-phenylphenyl)pyrrolidin-2-one (CID 69083752) is 3-methyl-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-5-(2-phenylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 3-methyl-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-5-(2-phenylphenyl)pyrrolidin-2-one?
The canonical SMILES for 3-methyl-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-5-(2-phenylphenyl)pyrrolidin-2-one is Cc1nc(-c2cccc(CN3C(=O)C(C)CC3c3ccccc3-c3ccccc3)c2)cs1.
What is the InChIKey of 3-methyl-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-5-(2-phenylphenyl)pyrrolidin-2-one?
The InChIKey is UPZMCGJCIWXNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2OS/c1-19-15-27(25-14-7-6-13-24(25)22-10-4-3-5-11-22)30(28(19)31)17-21-9-8-12-23(16-21)26-18-32-20(2)29-26/h3-14,16,18-19,27H,15,17H2,1-2H3.
What are the key properties of 3-methyl-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-5-(2-phenylphenyl)pyrrolidin-2-one?
3-methyl-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-5-(2-phenylphenyl)pyrrolidin-2-one has a molecular weight of 438.60 g/mol, XLogP of 6.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-5-(2-phenylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 69083752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).