2-benzylsulfanyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one

C18H27N3OS — CID 120997771

IUPAC2-benzylsulfanyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one
SMILESCC(SCc1ccccc1)C(=O)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C18H27N3OS/c1-15(23-14-16-5-3-2-4-6-16)18(22)21-10-7-17(13-21)20-11-8-19-9-12-20/h2-6,15,17,19H,7-14H2,1H3
InChIKeyORKMKJAMKCFVAO-UHFFFAOYSA-N
MW333.50 g/mol
LogP1.81
Rot. Bonds5

About 2-benzylsulfanyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one

2-benzylsulfanyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one (PubChem CID 120997771) has the molecular formula C18H27N3OS and a molecular weight of 333.50 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-benzylsulfanyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one
PubChem CID120997771
Molecular FormulaC18H27N3OS
Molecular Weight333.50 g/mol
Exact Mass333.19
IUPAC Name2-benzylsulfanyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one
SMILESCC(SCc1ccccc1)C(=O)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C18H27N3OS/c1-15(23-14-16-5-3-2-4-6-16)18(22)21-10-7-17(13-21)20-11-8-19-9-12-20/h2-6,15,17,19H,7-14H2,1H3
InChIKeyORKMKJAMKCFVAO-UHFFFAOYSA-N
XLogP1.81
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-benzylsulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one
CID 92662149
3-methyl-2-phenyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-1-one;hydrochloride
CID 120995506
1-(2-benzylsulfanylpropanoyl)piperidine-3-carboxylic acid
CID 119167574
2-benzylsulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride
CID 119470581
2-(2-benzylphenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 120995012
(2R)-2-benzylsulfanyl-1-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]propan-1-one
CID 95974649
2-benzylsulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119539076
(2S)-2-benzylsulfanyl-1-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]propan-1-one
CID 95974651
(1-benzylcyclopropyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996210
2-methyl-3-(4-methylphenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one
CID 120994474
3-(2-chlorophenyl)-2-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one
CID 120997146
1-(2-benzylsulfanylpropanoyl)-5-methylpiperidine-3-carboxylic acid
CID 122118776

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one?
The IUPAC name of 2-benzylsulfanyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one (CID 120997771) is 2-benzylsulfanyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one.
What is the SMILES notation for 2-benzylsulfanyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one?
The canonical SMILES for 2-benzylsulfanyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one is CC(SCc1ccccc1)C(=O)N1CCC(N2CCNCC2)C1.
What is the InChIKey of 2-benzylsulfanyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one?
The InChIKey is ORKMKJAMKCFVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3OS/c1-15(23-14-16-5-3-2-4-6-16)18(22)21-10-7-17(13-21)20-11-8-19-9-12-20/h2-6,15,17,19H,7-14H2,1H3.
What are the key properties of 2-benzylsulfanyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one?
2-benzylsulfanyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one has a molecular weight of 333.50 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 120997771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).