4-[[4-[(2S)-4-(3-chlorophenyl)-2-(2-methylsulfinylethyl)-5-oxopiperazin-1-yl]-3-pyridinyl]methyl]benzonitrile

C26H25ClN4O2S — CID 70231100

IUPAC4-[[4-[(2S)-4-(3-chlorophenyl)-2-(2-methylsulfinylethyl)-5-oxopiperazin-1-yl]-3-pyridinyl]methyl]benzonitrile
SMILESCS(=O)CC[C@H]1CN(c2cccc(Cl)c2)C(=O)CN1c1ccncc1Cc1ccc(C#N)cc1
InChIInChI=1S/C26H25ClN4O2S/c1-34(33)12-10-24-17-31(23-4-2-3-22(27)14-23)26(32)18-30(24)25-9-11-29-16-21(25)13-19-5-7-20(15-28)8-6-19/h2-9,11,14,16,24H,10,12-13,17-18H2,1H3/t24-,34?/m0/s1
InChIKeyQUOWHFBEPSIKPE-MKRZTQLASA-N
MW493.03 g/mol
LogP4.19
Rot. Bonds7

About 4-[[4-[(2S)-4-(3-chlorophenyl)-2-(2-methylsulfinylethyl)-5-oxopiperazin-1-yl]-3-pyridinyl]methyl]benzonitrile

4-[[4-[(2S)-4-(3-chlorophenyl)-2-(2-methylsulfinylethyl)-5-oxopiperazin-1-yl]-3-pyridinyl]methyl]benzonitrile (PubChem CID 70231100) has the molecular formula C26H25ClN4O2S and a molecular weight of 493.03 g/mol. Its IUPAC name is 4-[[4-[(2S)-4-(3-chlorophenyl)-2-(2-methylsulfinylethyl)-5-oxopiperazin-1-yl]-3-pyridinyl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(2S)-4-(3-chlorophenyl)-2-(2-methylsulfinylethyl)-5-oxopiperazin-1-yl]-3-pyridinyl]methyl]benzonitrile
PubChem CID70231100
Molecular FormulaC26H25ClN4O2S
Molecular Weight493.03 g/mol
Exact Mass492.14
IUPAC Name4-[[4-[(2S)-4-(3-chlorophenyl)-2-(2-methylsulfinylethyl)-5-oxopiperazin-1-yl]-3-pyridinyl]methyl]benzonitrile
SMILESCS(=O)CC[C@H]1CN(c2cccc(Cl)c2)C(=O)CN1c1ccncc1Cc1ccc(C#N)cc1
InChIInChI=1S/C26H25ClN4O2S/c1-34(33)12-10-24-17-31(23-4-2-3-22(27)14-23)26(32)18-30(24)25-9-11-29-16-21(25)13-19-5-7-20(15-28)8-6-19/h2-9,11,14,16,24H,10,12-13,17-18H2,1H3/t24-,34?/m0/s1
InChIKeyQUOWHFBEPSIKPE-MKRZTQLASA-N
XLogP4.19
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.03
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[[4-[(2S)-4-(3-chlorophenyl)-2-(2-methylsulfinylethyl)-5-oxopiperazin-1-yl]-3-pyridinyl]methyl]benzonitrile 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 4-[[4-[(2S)-4-(3-chlorophenyl)-2-(2-methylsulfinylethyl)-5-oxopiperazin-1-yl]-3-pyridinyl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[(2S)-4-(3-chlorophenyl)-2-(2-methylsulfinylethyl)-5-oxopiperazin-1-yl]-3-pyridinyl]methyl]benzonitrile (CID 70231100) is 4-[[4-[(2S)-4-(3-chlorophenyl)-2-(2-methylsulfinylethyl)-5-oxopiperazin-1-yl]-3-pyridinyl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[(2S)-4-(3-chlorophenyl)-2-(2-methylsulfinylethyl)-5-oxopiperazin-1-yl]-3-pyridinyl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[(2S)-4-(3-chlorophenyl)-2-(2-methylsulfinylethyl)-5-oxopiperazin-1-yl]-3-pyridinyl]methyl]benzonitrile is CS(=O)CC[C@H]1CN(c2cccc(Cl)c2)C(=O)CN1c1ccncc1Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[[4-[(2S)-4-(3-chlorophenyl)-2-(2-methylsulfinylethyl)-5-oxopiperazin-1-yl]-3-pyridinyl]methyl]benzonitrile?
The InChIKey is QUOWHFBEPSIKPE-MKRZTQLASA-N. The full InChI is InChI=1S/C26H25ClN4O2S/c1-34(33)12-10-24-17-31(23-4-2-3-22(27)14-23)26(32)18-30(24)25-9-11-29-16-21(25)13-19-5-7-20(15-28)8-6-19/h2-9,11,14,16,24H,10,12-13,17-18H2,1H3/t24-,34?/m0/s1.
What are the key properties of 4-[[4-[(2S)-4-(3-chlorophenyl)-2-(2-methylsulfinylethyl)-5-oxopiperazin-1-yl]-3-pyridinyl]methyl]benzonitrile?
4-[[4-[(2S)-4-(3-chlorophenyl)-2-(2-methylsulfinylethyl)-5-oxopiperazin-1-yl]-3-pyridinyl]methyl]benzonitrile has a molecular weight of 493.03 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2S)-4-(3-chlorophenyl)-2-(2-methylsulfinylethyl)-5-oxopiperazin-1-yl]-3-pyridinyl]methyl]benzonitrile is sourced from PubChem (CID 70231100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).