5-[[4-(4-sulfanylphenyl)piperazin-1-yl]methyl]pyrrolidin-2-one

C15H21N3OS — CID 171622133

IUPAC5-[[4-(4-sulfanylphenyl)piperazin-1-yl]methyl]pyrrolidin-2-one
SMILESO=C1CCC(CN2CCN(c3ccc(S)cc3)CC2)N1
InChIInChI=1S/C15H21N3OS/c19-15-6-1-12(16-15)11-17-7-9-18(10-8-17)13-2-4-14(20)5-3-13/h2-5,12,20H,1,6-11H2,(H,16,19)
InChIKeyXBRIGWAKSOSXIP-UHFFFAOYSA-N
MW291.42 g/mol
LogP1.38
Rot. Bonds3

About 5-[[4-(4-sulfanylphenyl)piperazin-1-yl]methyl]pyrrolidin-2-one

5-[[4-(4-sulfanylphenyl)piperazin-1-yl]methyl]pyrrolidin-2-one (PubChem CID 171622133) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is 5-[[4-(4-sulfanylphenyl)piperazin-1-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[[4-(4-sulfanylphenyl)piperazin-1-yl]methyl]pyrrolidin-2-one
PubChem CID171622133
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name5-[[4-(4-sulfanylphenyl)piperazin-1-yl]methyl]pyrrolidin-2-one
SMILESO=C1CCC(CN2CCN(c3ccc(S)cc3)CC2)N1
InChIInChI=1S/C15H21N3OS/c19-15-6-1-12(16-15)11-17-7-9-18(10-8-17)13-2-4-14(20)5-3-13/h2-5,12,20H,1,6-11H2,(H,16,19)
InChIKeyXBRIGWAKSOSXIP-UHFFFAOYSA-N
XLogP1.38
TPSA35.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-sulfanylphenyl)piperazin-1-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 5-[[4-(4-sulfanylphenyl)piperazin-1-yl]methyl]pyrrolidin-2-one (CID 171622133) is 5-[[4-(4-sulfanylphenyl)piperazin-1-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[[4-(4-sulfanylphenyl)piperazin-1-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 5-[[4-(4-sulfanylphenyl)piperazin-1-yl]methyl]pyrrolidin-2-one is O=C1CCC(CN2CCN(c3ccc(S)cc3)CC2)N1.
What is the InChIKey of 5-[[4-(4-sulfanylphenyl)piperazin-1-yl]methyl]pyrrolidin-2-one?
The InChIKey is XBRIGWAKSOSXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c19-15-6-1-12(16-15)11-17-7-9-18(10-8-17)13-2-4-14(20)5-3-13/h2-5,12,20H,1,6-11H2,(H,16,19).
What are the key properties of 5-[[4-(4-sulfanylphenyl)piperazin-1-yl]methyl]pyrrolidin-2-one?
5-[[4-(4-sulfanylphenyl)piperazin-1-yl]methyl]pyrrolidin-2-one has a molecular weight of 291.42 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-sulfanylphenyl)piperazin-1-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 171622133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).