1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone

C21H25ClN2OS — CID 4229848

IUPAC1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone
SMILESCc1ccc(CSCC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1
InChIInChI=1S/C21H25ClN2OS/c1-16-3-6-18(7-4-16)14-26-15-21(25)24-11-9-23(10-12-24)20-13-19(22)8-5-17(20)2/h3-8,13H,9-12,14-15H2,1-2H3
InChIKeyPMAJLHSWDQMHLB-UHFFFAOYSA-N
MW388.96 g/mol
LogP4.54
Rot. Bonds5

About 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone

1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone (PubChem CID 4229848) has the molecular formula C21H25ClN2OS and a molecular weight of 388.96 g/mol. Its IUPAC name is 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone
PubChem CID4229848
Molecular FormulaC21H25ClN2OS
Molecular Weight388.96 g/mol
Exact Mass388.14
IUPAC Name1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone
SMILESCc1ccc(CSCC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1
InChIInChI=1S/C21H25ClN2OS/c1-16-3-6-18(7-4-16)14-26-15-21(25)24-11-9-23(10-12-24)20-13-19(22)8-5-17(20)2/h3-8,13H,9-12,14-15H2,1-2H3
InChIKeyPMAJLHSWDQMHLB-UHFFFAOYSA-N
XLogP4.54
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.96
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone?
The IUPAC name of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone (CID 4229848) is 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone.
What is the SMILES notation for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone?
The canonical SMILES for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone is Cc1ccc(CSCC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1.
What is the InChIKey of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone?
The InChIKey is PMAJLHSWDQMHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2OS/c1-16-3-6-18(7-4-16)14-26-15-21(25)24-11-9-23(10-12-24)20-13-19(22)8-5-17(20)2/h3-8,13H,9-12,14-15H2,1-2H3.
What are the key properties of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone?
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone has a molecular weight of 388.96 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone is sourced from PubChem (CID 4229848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).