(5-chloro-2-ethylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride

C17H25Cl2N3OS — CID 120997656

IUPAC(5-chloro-2-ethylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
SMILESCCSc1ccc(Cl)cc1C(=O)N1CCC(N2CCNCC2)C1.Cl
InChIInChI=1S/C17H24ClN3OS.ClH/c1-2-23-16-4-3-13(18)11-15(16)17(22)21-8-5-14(12-21)20-9-6-19-7-10-20;/h3-4,11,14,19H,2,5-10,12H2,1H3;1H
InChIKeyCFYRNDMXQLBALM-UHFFFAOYSA-N
MW390.38 g/mol
LogP2.99
Rot. Bonds4

About (5-chloro-2-ethylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride

(5-chloro-2-ethylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride (PubChem CID 120997656) has the molecular formula C17H25Cl2N3OS and a molecular weight of 390.38 g/mol. Its IUPAC name is (5-chloro-2-ethylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(5-chloro-2-ethylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
PubChem CID120997656
Molecular FormulaC17H25Cl2N3OS
Molecular Weight390.38 g/mol
Exact Mass389.11
IUPAC Name(5-chloro-2-ethylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
SMILESCCSc1ccc(Cl)cc1C(=O)N1CCC(N2CCNCC2)C1.Cl
InChIInChI=1S/C17H24ClN3OS.ClH/c1-2-23-16-4-3-13(18)11-15(16)17(22)21-8-5-14(12-21)20-9-6-19-7-10-20;/h3-4,11,14,19H,2,5-10,12H2,1H3;1H
InChIKeyCFYRNDMXQLBALM-UHFFFAOYSA-N
XLogP2.99
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.38
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chloro-2-fluorophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995650
(3R)-1-(5-chloro-2-ethylsulfanylbenzoyl)pyrrolidine-3-carboxamide
CID 97030108
(2-chloro-5-methylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120997116
(5-chloro-2-methylphenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone
CID 82883104
(2-methylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996871
[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995130
(4,5-dichloro-2-methoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996486
(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
[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120995131
[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120997379
(2-bromophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995656

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-ethylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The IUPAC name of (5-chloro-2-ethylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride (CID 120997656) is (5-chloro-2-ethylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride.
What is the SMILES notation for (5-chloro-2-ethylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The canonical SMILES for (5-chloro-2-ethylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride is CCSc1ccc(Cl)cc1C(=O)N1CCC(N2CCNCC2)C1.Cl.
What is the InChIKey of (5-chloro-2-ethylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The InChIKey is CFYRNDMXQLBALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3OS.ClH/c1-2-23-16-4-3-13(18)11-15(16)17(22)21-8-5-14(12-21)20-9-6-19-7-10-20;/h3-4,11,14,19H,2,5-10,12H2,1H3;1H.
What are the key properties of (5-chloro-2-ethylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
(5-chloro-2-ethylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride has a molecular weight of 390.38 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-ethylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 120997656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).