[2-[(2-chlorophenyl)methylsulfanyl]-3-pyridinyl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone

C25H26ClN3OS — CID 23736025

IUPAC[2-[(2-chlorophenyl)methylsulfanyl]-3-pyridinyl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3cccnc3SCc3ccccc3Cl)CC2C)c1
InChIInChI=1S/C25H26ClN3OS/c1-18-7-5-9-21(15-18)29-14-13-28(16-19(29)2)25(30)22-10-6-12-27-24(22)31-17-20-8-3-4-11-23(20)26/h3-12,15,19H,13-14,16-17H2,1-2H3
InChIKeyBTMKWKGUEUTFHT-UHFFFAOYSA-N
MW452.02 g/mol
LogP5.69
Rot. Bonds5

About [2-[(2-chlorophenyl)methylsulfanyl]-3-pyridinyl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone

[2-[(2-chlorophenyl)methylsulfanyl]-3-pyridinyl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone (PubChem CID 23736025) has the molecular formula C25H26ClN3OS and a molecular weight of 452.02 g/mol. Its IUPAC name is [2-[(2-chlorophenyl)methylsulfanyl]-3-pyridinyl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-[(2-chlorophenyl)methylsulfanyl]-3-pyridinyl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
PubChem CID23736025
Molecular FormulaC25H26ClN3OS
Molecular Weight452.02 g/mol
Exact Mass451.15
IUPAC Name[2-[(2-chlorophenyl)methylsulfanyl]-3-pyridinyl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3cccnc3SCc3ccccc3Cl)CC2C)c1
InChIInChI=1S/C25H26ClN3OS/c1-18-7-5-9-21(15-18)29-14-13-28(16-19(29)2)25(30)22-10-6-12-27-24(22)31-17-20-8-3-4-11-23(20)26/h3-12,15,19H,13-14,16-17H2,1-2H3
InChIKeyBTMKWKGUEUTFHT-UHFFFAOYSA-N
XLogP5.69
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.02
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-[(2-chlorophenyl)methylsulfanyl]-3-pyridinyl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone 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 [2-[(2-chlorophenyl)methylsulfanyl]-3-pyridinyl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [2-[(2-chlorophenyl)methylsulfanyl]-3-pyridinyl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone (CID 23736025) is [2-[(2-chlorophenyl)methylsulfanyl]-3-pyridinyl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-[(2-chlorophenyl)methylsulfanyl]-3-pyridinyl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-[(2-chlorophenyl)methylsulfanyl]-3-pyridinyl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone is Cc1cccc(N2CCN(C(=O)c3cccnc3SCc3ccccc3Cl)CC2C)c1.
What is the InChIKey of [2-[(2-chlorophenyl)methylsulfanyl]-3-pyridinyl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is BTMKWKGUEUTFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3OS/c1-18-7-5-9-21(15-18)29-14-13-28(16-19(29)2)25(30)22-10-6-12-27-24(22)31-17-20-8-3-4-11-23(20)26/h3-12,15,19H,13-14,16-17H2,1-2H3.
What are the key properties of [2-[(2-chlorophenyl)methylsulfanyl]-3-pyridinyl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone?
[2-[(2-chlorophenyl)methylsulfanyl]-3-pyridinyl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 452.02 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chlorophenyl)methylsulfanyl]-3-pyridinyl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 23736025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).