(3S)-3-benzyl-4-(3-methylsulfanylpropyl)piperazin-2-one

C15H22N2OS — CID 77091485

IUPAC(3S)-3-benzyl-4-(3-methylsulfanylpropyl)piperazin-2-one
SMILESCSCCCN1CCNC(=O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C15H22N2OS/c1-19-11-5-9-17-10-8-16-15(18)14(17)12-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3,(H,16,18)/t14-/m0/s1
InChIKeyUXCQSUMENOQGTK-AWEZNQCLSA-N
MW278.42 g/mol
LogP1.78
Rot. Bonds6

About (3S)-3-benzyl-4-(3-methylsulfanylpropyl)piperazin-2-one

(3S)-3-benzyl-4-(3-methylsulfanylpropyl)piperazin-2-one (PubChem CID 77091485) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is (3S)-3-benzyl-4-(3-methylsulfanylpropyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-3-benzyl-4-(3-methylsulfanylpropyl)piperazin-2-one
PubChem CID77091485
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name(3S)-3-benzyl-4-(3-methylsulfanylpropyl)piperazin-2-one
SMILESCSCCCN1CCNC(=O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C15H22N2OS/c1-19-11-5-9-17-10-8-16-15(18)14(17)12-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3,(H,16,18)/t14-/m0/s1
InChIKeyUXCQSUMENOQGTK-AWEZNQCLSA-N
XLogP1.78
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-4-(3-methylsulfanylpropyl)piperazin-2-one?
The IUPAC name of (3S)-3-benzyl-4-(3-methylsulfanylpropyl)piperazin-2-one (CID 77091485) is (3S)-3-benzyl-4-(3-methylsulfanylpropyl)piperazin-2-one.
What is the SMILES notation for (3S)-3-benzyl-4-(3-methylsulfanylpropyl)piperazin-2-one?
The canonical SMILES for (3S)-3-benzyl-4-(3-methylsulfanylpropyl)piperazin-2-one is CSCCCN1CCNC(=O)[C@@H]1Cc1ccccc1.
What is the InChIKey of (3S)-3-benzyl-4-(3-methylsulfanylpropyl)piperazin-2-one?
The InChIKey is UXCQSUMENOQGTK-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-19-11-5-9-17-10-8-16-15(18)14(17)12-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3,(H,16,18)/t14-/m0/s1.
What are the key properties of (3S)-3-benzyl-4-(3-methylsulfanylpropyl)piperazin-2-one?
(3S)-3-benzyl-4-(3-methylsulfanylpropyl)piperazin-2-one has a molecular weight of 278.42 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-4-(3-methylsulfanylpropyl)piperazin-2-one is sourced from PubChem (CID 77091485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).