2-[(3S,4R)-1-benzyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-phenylacetamide

C21H24N2O2S — CID 53240020

IUPAC2-[(3S,4R)-1-benzyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-phenylacetamide
SMILESCSC[C@H]1CN(Cc2ccccc2)C(=O)[C@H]1CC(=O)Nc1ccccc1
InChIInChI=1S/C21H24N2O2S/c1-26-15-17-14-23(13-16-8-4-2-5-9-16)21(25)19(17)12-20(24)22-18-10-6-3-7-11-18/h2-11,17,19H,12-15H2,1H3,(H,22,24)/t17-,19+/m1/s1
InChIKeyZHVBSQRXPWXELK-MJGOQNOKSA-N
MW368.50 g/mol
LogP3.65
Rot. Bonds7

About 2-[(3S,4R)-1-benzyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-phenylacetamide

2-[(3S,4R)-1-benzyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-phenylacetamide (PubChem CID 53240020) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is 2-[(3S,4R)-1-benzyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(3S,4R)-1-benzyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-phenylacetamide
PubChem CID53240020
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC Name2-[(3S,4R)-1-benzyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-phenylacetamide
SMILESCSC[C@H]1CN(Cc2ccccc2)C(=O)[C@H]1CC(=O)Nc1ccccc1
InChIInChI=1S/C21H24N2O2S/c1-26-15-17-14-23(13-16-8-4-2-5-9-16)21(25)19(17)12-20(24)22-18-10-6-3-7-11-18/h2-11,17,19H,12-15H2,1H3,(H,22,24)/t17-,19+/m1/s1
InChIKeyZHVBSQRXPWXELK-MJGOQNOKSA-N
XLogP3.65
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-1-benzyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-phenylacetamide?
The IUPAC name of 2-[(3S,4R)-1-benzyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-phenylacetamide (CID 53240020) is 2-[(3S,4R)-1-benzyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[(3S,4R)-1-benzyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-phenylacetamide?
The canonical SMILES for 2-[(3S,4R)-1-benzyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-phenylacetamide is CSC[C@H]1CN(Cc2ccccc2)C(=O)[C@H]1CC(=O)Nc1ccccc1.
What is the InChIKey of 2-[(3S,4R)-1-benzyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-phenylacetamide?
The InChIKey is ZHVBSQRXPWXELK-MJGOQNOKSA-N. The full InChI is InChI=1S/C21H24N2O2S/c1-26-15-17-14-23(13-16-8-4-2-5-9-16)21(25)19(17)12-20(24)22-18-10-6-3-7-11-18/h2-11,17,19H,12-15H2,1H3,(H,22,24)/t17-,19+/m1/s1.
What are the key properties of 2-[(3S,4R)-1-benzyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-phenylacetamide?
2-[(3S,4R)-1-benzyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-phenylacetamide has a molecular weight of 368.50 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-1-benzyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-phenylacetamide is sourced from PubChem (CID 53240020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).