(2-chloro-5-methylsulfanylphenyl)-(3,5-dimethylpiperazin-1-yl)methanone

C14H19ClN2OS — CID 63872143

IUPAC(2-chloro-5-methylsulfanylphenyl)-(3,5-dimethylpiperazin-1-yl)methanone
SMILESCSc1ccc(Cl)c(C(=O)N2CC(C)NC(C)C2)c1
InChIInChI=1S/C14H19ClN2OS/c1-9-7-17(8-10(2)16-9)14(18)12-6-11(19-3)4-5-13(12)15/h4-6,9-10,16H,7-8H2,1-3H3
InChIKeyUUEYNJIWVLTAGR-UHFFFAOYSA-N
MW298.84 g/mol
LogP2.88
Rot. Bonds2

About (2-chloro-5-methylsulfanylphenyl)-(3,5-dimethylpiperazin-1-yl)methanone

(2-chloro-5-methylsulfanylphenyl)-(3,5-dimethylpiperazin-1-yl)methanone (PubChem CID 63872143) has the molecular formula C14H19ClN2OS and a molecular weight of 298.84 g/mol. Its IUPAC name is (2-chloro-5-methylsulfanylphenyl)-(3,5-dimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-chloro-5-methylsulfanylphenyl)-(3,5-dimethylpiperazin-1-yl)methanone
PubChem CID63872143
Molecular FormulaC14H19ClN2OS
Molecular Weight298.84 g/mol
Exact Mass298.09
IUPAC Name(2-chloro-5-methylsulfanylphenyl)-(3,5-dimethylpiperazin-1-yl)methanone
SMILESCSc1ccc(Cl)c(C(=O)N2CC(C)NC(C)C2)c1
InChIInChI=1S/C14H19ClN2OS/c1-9-7-17(8-10(2)16-9)14(18)12-6-11(19-3)4-5-13(12)15/h4-6,9-10,16H,7-8H2,1-3H3
InChIKeyUUEYNJIWVLTAGR-UHFFFAOYSA-N
XLogP2.88
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.84
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-chloro-5-methylsulfanylphenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 47004692
1-(2-chloro-5-methylsulfanylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63720312
(3-amino-5-methylpiperidin-1-yl)-(2-chloro-5-methylsulfanylphenyl)methanone
CID 79994151
(2-chloro-5-methylsulfanylphenyl)-(3-methylpiperidin-1-yl)methanone
CID 78776798
(2-chloro-4-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone
CID 63863883
(2-chloro-5-methylsulfanylphenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916589
4-(2-chloro-5-methylsulfanylbenzoyl)piperazine-2,6-dione
CID 66083196
(2-chloro-5-methylsulfanylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119417080
(2-chloro-5-methylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120997116
(2-chloro-5-methylsulfanylphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119562535
[4-(bromomethyl)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone
CID 80677819
[3-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone
CID 62069294

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-methylsulfanylphenyl)-(3,5-dimethylpiperazin-1-yl)methanone?
The IUPAC name of (2-chloro-5-methylsulfanylphenyl)-(3,5-dimethylpiperazin-1-yl)methanone (CID 63872143) is (2-chloro-5-methylsulfanylphenyl)-(3,5-dimethylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-chloro-5-methylsulfanylphenyl)-(3,5-dimethylpiperazin-1-yl)methanone?
The canonical SMILES for (2-chloro-5-methylsulfanylphenyl)-(3,5-dimethylpiperazin-1-yl)methanone is CSc1ccc(Cl)c(C(=O)N2CC(C)NC(C)C2)c1.
What is the InChIKey of (2-chloro-5-methylsulfanylphenyl)-(3,5-dimethylpiperazin-1-yl)methanone?
The InChIKey is UUEYNJIWVLTAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2OS/c1-9-7-17(8-10(2)16-9)14(18)12-6-11(19-3)4-5-13(12)15/h4-6,9-10,16H,7-8H2,1-3H3.
What are the key properties of (2-chloro-5-methylsulfanylphenyl)-(3,5-dimethylpiperazin-1-yl)methanone?
(2-chloro-5-methylsulfanylphenyl)-(3,5-dimethylpiperazin-1-yl)methanone has a molecular weight of 298.84 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-methylsulfanylphenyl)-(3,5-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 63872143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).