(3-chlorophenyl)-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]methanone

C19H21ClN2OS — CID 1122540

IUPAC(3-chlorophenyl)-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]methanone
SMILESCSc1ccc(CN2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C19H21ClN2OS/c1-24-18-7-5-15(6-8-18)14-21-9-11-22(12-10-21)19(23)16-3-2-4-17(20)13-16/h2-8,13H,9-12,14H2,1H3
InChIKeyCTWFCOXAWGRKFC-UHFFFAOYSA-N
MW360.91 g/mol
LogP4.02
Rot. Bonds4

About (3-chlorophenyl)-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]methanone

(3-chlorophenyl)-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 1122540) has the molecular formula C19H21ClN2OS and a molecular weight of 360.91 g/mol. Its IUPAC name is (3-chlorophenyl)-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]methanone
PubChem CID1122540
Molecular FormulaC19H21ClN2OS
Molecular Weight360.91 g/mol
Exact Mass360.11
IUPAC Name(3-chlorophenyl)-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]methanone
SMILESCSc1ccc(CN2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C19H21ClN2OS/c1-24-18-7-5-15(6-8-18)14-21-9-11-22(12-10-21)19(23)16-3-2-4-17(20)13-16/h2-8,13H,9-12,14H2,1H3
InChIKeyCTWFCOXAWGRKFC-UHFFFAOYSA-N
XLogP4.02
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.91
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]methanone (CID 1122540) is (3-chlorophenyl)-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]methanone is CSc1ccc(CN2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of (3-chlorophenyl)-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is CTWFCOXAWGRKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2OS/c1-24-18-7-5-15(6-8-18)14-21-9-11-22(12-10-21)19(23)16-3-2-4-17(20)13-16/h2-8,13H,9-12,14H2,1H3.
What are the key properties of (3-chlorophenyl)-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]methanone?
(3-chlorophenyl)-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 360.91 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 1122540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).