(3S)-1-[4-(2-methoxypropan-2-yl)phenyl]-3-[[2-(4-methylsulfanylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one

C26H35N3O2S — CID 143260616

IUPAC(3S)-1-[4-(2-methoxypropan-2-yl)phenyl]-3-[[2-(4-methylsulfanylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one
SMILESCOC(C)(C)c1ccc(N2CC[C@H](Cc3ccccc3N3CCN(SC)CC3)C2=O)cc1
InChIInChI=1S/C26H35N3O2S/c1-26(2,31-3)22-9-11-23(12-10-22)29-14-13-21(25(29)30)19-20-7-5-6-8-24(20)27-15-17-28(32-4)18-16-27/h5-12,21H,13-19H2,1-4H3/t21-/m1/s1
InChIKeyIZRGSQGSWSPFRK-OAQYLSRUSA-N
MW453.65 g/mol
LogP4.56
Rot. Bonds7

About (3S)-1-[4-(2-methoxypropan-2-yl)phenyl]-3-[[2-(4-methylsulfanylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one

(3S)-1-[4-(2-methoxypropan-2-yl)phenyl]-3-[[2-(4-methylsulfanylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one (PubChem CID 143260616) has the molecular formula C26H35N3O2S and a molecular weight of 453.65 g/mol. Its IUPAC name is (3S)-1-[4-(2-methoxypropan-2-yl)phenyl]-3-[[2-(4-methylsulfanylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-[4-(2-methoxypropan-2-yl)phenyl]-3-[[2-(4-methylsulfanylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one
PubChem CID143260616
Molecular FormulaC26H35N3O2S
Molecular Weight453.65 g/mol
Exact Mass453.24
IUPAC Name(3S)-1-[4-(2-methoxypropan-2-yl)phenyl]-3-[[2-(4-methylsulfanylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one
SMILESCOC(C)(C)c1ccc(N2CC[C@H](Cc3ccccc3N3CCN(SC)CC3)C2=O)cc1
InChIInChI=1S/C26H35N3O2S/c1-26(2,31-3)22-9-11-23(12-10-22)29-14-13-21(25(29)30)19-20-7-5-6-8-24(20)27-15-17-28(32-4)18-16-27/h5-12,21H,13-19H2,1-4H3/t21-/m1/s1
InChIKeyIZRGSQGSWSPFRK-OAQYLSRUSA-N
XLogP4.56
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.65
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S)-1-[4-(2-methoxypropan-2-yl)phenyl]-3-[[2-(4-methylsulfanylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(2-methoxypropan-2-yl)phenyl]-3-[[2-(4-methylsulfanylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of (3S)-1-[4-(2-methoxypropan-2-yl)phenyl]-3-[[2-(4-methylsulfanylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one (CID 143260616) is (3S)-1-[4-(2-methoxypropan-2-yl)phenyl]-3-[[2-(4-methylsulfanylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-1-[4-(2-methoxypropan-2-yl)phenyl]-3-[[2-(4-methylsulfanylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for (3S)-1-[4-(2-methoxypropan-2-yl)phenyl]-3-[[2-(4-methylsulfanylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one is COC(C)(C)c1ccc(N2CC[C@H](Cc3ccccc3N3CCN(SC)CC3)C2=O)cc1.
What is the InChIKey of (3S)-1-[4-(2-methoxypropan-2-yl)phenyl]-3-[[2-(4-methylsulfanylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is IZRGSQGSWSPFRK-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H35N3O2S/c1-26(2,31-3)22-9-11-23(12-10-22)29-14-13-21(25(29)30)19-20-7-5-6-8-24(20)27-15-17-28(32-4)18-16-27/h5-12,21H,13-19H2,1-4H3/t21-/m1/s1.
What are the key properties of (3S)-1-[4-(2-methoxypropan-2-yl)phenyl]-3-[[2-(4-methylsulfanylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one?
(3S)-1-[4-(2-methoxypropan-2-yl)phenyl]-3-[[2-(4-methylsulfanylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 453.65 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-(2-methoxypropan-2-yl)phenyl]-3-[[2-(4-methylsulfanylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 143260616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).