3-benzylsulfanyl-6-hydroxy-3-methyl-1-piperazin-1-ylhexan-1-one

C18H28N2O2S — CID 57295735

IUPAC3-benzylsulfanyl-6-hydroxy-3-methyl-1-piperazin-1-ylhexan-1-one
SMILESCC(CCCO)(CC(=O)N1CCNCC1)SCc1ccccc1
InChIInChI=1S/C18H28N2O2S/c1-18(8-5-13-21,23-15-16-6-3-2-4-7-16)14-17(22)20-11-9-19-10-12-20/h2-4,6-7,19,21H,5,8-15H2,1H3
InChIKeyKCRPQSFFDUEPFH-UHFFFAOYSA-N
MW336.50 g/mol
LogP2.27
Rot. Bonds8

About 3-benzylsulfanyl-6-hydroxy-3-methyl-1-piperazin-1-ylhexan-1-one

3-benzylsulfanyl-6-hydroxy-3-methyl-1-piperazin-1-ylhexan-1-one (PubChem CID 57295735) has the molecular formula C18H28N2O2S and a molecular weight of 336.50 g/mol. Its IUPAC name is 3-benzylsulfanyl-6-hydroxy-3-methyl-1-piperazin-1-ylhexan-1-one.

Molecular Properties

Compound Name3-benzylsulfanyl-6-hydroxy-3-methyl-1-piperazin-1-ylhexan-1-one
PubChem CID57295735
Molecular FormulaC18H28N2O2S
Molecular Weight336.50 g/mol
Exact Mass336.19
IUPAC Name3-benzylsulfanyl-6-hydroxy-3-methyl-1-piperazin-1-ylhexan-1-one
SMILESCC(CCCO)(CC(=O)N1CCNCC1)SCc1ccccc1
InChIInChI=1S/C18H28N2O2S/c1-18(8-5-13-21,23-15-16-6-3-2-4-7-16)14-17(22)20-11-9-19-10-12-20/h2-4,6-7,19,21H,5,8-15H2,1H3
InChIKeyKCRPQSFFDUEPFH-UHFFFAOYSA-N
XLogP2.27
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1S,2S)-2-(benzylsulfanylmethyl)-N-(4-hydroxycyclohexyl)cyclopropane-1-carboxamide
CID 165138201
cis-(1R,2R)-2-(benzylsulfanylmethyl)-N-(4-hydroxycyclohexyl)cyclopropane-1-carboxamide
CID 165138206
2-(2,6-diethyl-3,5-dioxothiomorpholin-4-yl)-N-(2-phenylethyl)acetamide
CID 4647858
3-Hydroxy-5-[(4-methylphenyl)methylsulfanyl]piperidin-2-one
CID 121493732
N-(3-methoxypropyl)-2-(2-phenylthiomorpholin-4-yl)acetamide
CID 72010271
3-Hydroxy-5-(1-phenylethylsulfanyl)piperidin-2-one
CID 121493735
3-benzylsulfanyl-4-(2-fluorophenyl)-N-(4-hydroxy-1-methylsulfanylbutyl)butanamide
CID 70546340
Methyl 6-[(2-benzylsulfanyl-3-methylbutanoyl)amino]hexanoate
CID 51135399
H-Met-Phe-Lys-ol
CID 155937509
(2S)-2-formamido-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-methylsulfanylbutanamide
CID 157010577
4-(4-acetylpiperazin-1-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-oxobutanamide
CID 9365673
3-[(4-fluorobenzyl)thio]-N-{2-[4-(hydroxymethyl)piperidin-1-yl]ethyl}propanamide
CID 50960740

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-6-hydroxy-3-methyl-1-piperazin-1-ylhexan-1-one?
The IUPAC name of 3-benzylsulfanyl-6-hydroxy-3-methyl-1-piperazin-1-ylhexan-1-one (CID 57295735) is 3-benzylsulfanyl-6-hydroxy-3-methyl-1-piperazin-1-ylhexan-1-one.
What is the SMILES notation for 3-benzylsulfanyl-6-hydroxy-3-methyl-1-piperazin-1-ylhexan-1-one?
The canonical SMILES for 3-benzylsulfanyl-6-hydroxy-3-methyl-1-piperazin-1-ylhexan-1-one is CC(CCCO)(CC(=O)N1CCNCC1)SCc1ccccc1.
What is the InChIKey of 3-benzylsulfanyl-6-hydroxy-3-methyl-1-piperazin-1-ylhexan-1-one?
The InChIKey is KCRPQSFFDUEPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2S/c1-18(8-5-13-21,23-15-16-6-3-2-4-7-16)14-17(22)20-11-9-19-10-12-20/h2-4,6-7,19,21H,5,8-15H2,1H3.
What are the key properties of 3-benzylsulfanyl-6-hydroxy-3-methyl-1-piperazin-1-ylhexan-1-one?
3-benzylsulfanyl-6-hydroxy-3-methyl-1-piperazin-1-ylhexan-1-one has a molecular weight of 336.50 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-6-hydroxy-3-methyl-1-piperazin-1-ylhexan-1-one is sourced from PubChem (CID 57295735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).