(2-chloro-5-methylsulfanylphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone

C16H23ClN2OS — CID 112765531

IUPAC(2-chloro-5-methylsulfanylphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
SMILESCSc1ccc(Cl)c(C(=O)N2CCN(CC(C)C)CC2)c1
InChIInChI=1S/C16H23ClN2OS/c1-12(2)11-18-6-8-19(9-7-18)16(20)14-10-13(21-3)4-5-15(14)17/h4-5,10,12H,6-9,11H2,1-3H3
InChIKeyHROHWRZZDCLVAN-UHFFFAOYSA-N
MW326.89 g/mol
LogP3.48
Rot. Bonds4

About (2-chloro-5-methylsulfanylphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone

(2-chloro-5-methylsulfanylphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone (PubChem CID 112765531) has the molecular formula C16H23ClN2OS and a molecular weight of 326.89 g/mol. Its IUPAC name is (2-chloro-5-methylsulfanylphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-5-methylsulfanylphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
PubChem CID112765531
Molecular FormulaC16H23ClN2OS
Molecular Weight326.89 g/mol
Exact Mass326.12
IUPAC Name(2-chloro-5-methylsulfanylphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
SMILESCSc1ccc(Cl)c(C(=O)N2CCN(CC(C)C)CC2)c1
InChIInChI=1S/C16H23ClN2OS/c1-12(2)11-18-6-8-19(9-7-18)16(20)14-10-13(21-3)4-5-15(14)17/h4-5,10,12H,6-9,11H2,1-3H3
InChIKeyHROHWRZZDCLVAN-UHFFFAOYSA-N
XLogP3.48
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.89
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-chloro-5-methylsulfanylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35856726
(2,5-dichlorophenyl)-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95337497
[4-(2-chloro-5-methylsulfanylbenzoyl)piperazin-1-yl]-(4-ethylphenyl)methanone
CID 32770596
[4-(bromomethyl)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone
CID 80677819
(3-amino-4-chlorophenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 60963176
(2-chlorofuran-3-yl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 106686399
(2-chloro-5-methylsulfanylphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119562535
(5-fluoro-2-hydroxyphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 79882938
(2-chloro-5-methylsulfanylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119417080
[4-(2-bromoethoxy)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone
CID 82687777
(2-chloro-5-methylsulfanylphenyl)-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 27768652
(2-bromo-4-fluorophenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 60698441

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-methylsulfanylphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone?
The IUPAC name of (2-chloro-5-methylsulfanylphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone (CID 112765531) is (2-chloro-5-methylsulfanylphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-chloro-5-methylsulfanylphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-chloro-5-methylsulfanylphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone is CSc1ccc(Cl)c(C(=O)N2CCN(CC(C)C)CC2)c1.
What is the InChIKey of (2-chloro-5-methylsulfanylphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone?
The InChIKey is HROHWRZZDCLVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2OS/c1-12(2)11-18-6-8-19(9-7-18)16(20)14-10-13(21-3)4-5-15(14)17/h4-5,10,12H,6-9,11H2,1-3H3.
What are the key properties of (2-chloro-5-methylsulfanylphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone?
(2-chloro-5-methylsulfanylphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone has a molecular weight of 326.89 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-methylsulfanylphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone is sourced from PubChem (CID 112765531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).