(2-chloro-5-methylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone

C16H22ClN3OS — CID 120997116

IUPAC(2-chloro-5-methylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
SMILESCSc1ccc(Cl)c(C(=O)N2CCC(N3CCNCC3)C2)c1
InChIInChI=1S/C16H22ClN3OS/c1-22-13-2-3-15(17)14(10-13)16(21)20-7-4-12(11-20)19-8-5-18-6-9-19/h2-3,10,12,18H,4-9,11H2,1H3
InChIKeyHHGGGEGCMRBAEU-UHFFFAOYSA-N
MW339.89 g/mol
LogP2.18
Rot. Bonds3

About (2-chloro-5-methylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone

(2-chloro-5-methylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone (PubChem CID 120997116) has the molecular formula C16H22ClN3OS and a molecular weight of 339.89 g/mol. Its IUPAC name is (2-chloro-5-methylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(2-chloro-5-methylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
PubChem CID120997116
Molecular FormulaC16H22ClN3OS
Molecular Weight339.89 g/mol
Exact Mass339.12
IUPAC Name(2-chloro-5-methylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
SMILESCSc1ccc(Cl)c(C(=O)N2CCC(N3CCNCC3)C2)c1
InChIInChI=1S/C16H22ClN3OS/c1-22-13-2-3-15(17)14(10-13)16(21)20-7-4-12(11-20)19-8-5-18-6-9-19/h2-3,10,12,18H,4-9,11H2,1H3
InChIKeyHHGGGEGCMRBAEU-UHFFFAOYSA-N
XLogP2.18
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.89
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-chloro-4-fluoro-5-methylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996493
(2-chloro-5-phenylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120997706
(2-chloro-5-methylsulfanylphenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916589
(2-methylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996871
(2-chloro-5-methylsulfanylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119417080
(4-chloro-2-fluorophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995650
(4,5-dichloro-2-methoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996486
(2-chloro-5-methylsulfanylphenyl)-(3-methylpiperidin-1-yl)methanone
CID 78776798
(5-chloro-2-ethylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120997656
(2-chloro-5-methylsulfanylphenyl)-(3,5-dimethylpiperazin-1-yl)methanone
CID 63872143
[3-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone
CID 62069294
[3-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone;hydrochloride
CID 119485849

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-methylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
The IUPAC name of (2-chloro-5-methylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone (CID 120997116) is (2-chloro-5-methylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (2-chloro-5-methylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for (2-chloro-5-methylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone is CSc1ccc(Cl)c(C(=O)N2CCC(N3CCNCC3)C2)c1.
What is the InChIKey of (2-chloro-5-methylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
The InChIKey is HHGGGEGCMRBAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3OS/c1-22-13-2-3-15(17)14(10-13)16(21)20-7-4-12(11-20)19-8-5-18-6-9-19/h2-3,10,12,18H,4-9,11H2,1H3.
What are the key properties of (2-chloro-5-methylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
(2-chloro-5-methylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone has a molecular weight of 339.89 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-methylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 120997116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).