3-methyl-4-(2-sulfanylpropanoyl)piperazin-2-one

C8H14N2O2S — CID 107029810

IUPAC3-methyl-4-(2-sulfanylpropanoyl)piperazin-2-one
SMILESCC(S)C(=O)N1CCNC(=O)C1C
InChIInChI=1S/C8H14N2O2S/c1-5-7(11)9-3-4-10(5)8(12)6(2)13/h5-6,13H,3-4H2,1-2H3,(H,9,11)
InChIKeyKNPNRBDVTHLZRE-UHFFFAOYSA-N
MW202.28 g/mol
LogP-0.35
Rot. Bonds1

About 3-methyl-4-(2-sulfanylpropanoyl)piperazin-2-one

3-methyl-4-(2-sulfanylpropanoyl)piperazin-2-one (PubChem CID 107029810) has the molecular formula C8H14N2O2S and a molecular weight of 202.28 g/mol. Its IUPAC name is 3-methyl-4-(2-sulfanylpropanoyl)piperazin-2-one.

Molecular Properties

Compound Name3-methyl-4-(2-sulfanylpropanoyl)piperazin-2-one
PubChem CID107029810
Molecular FormulaC8H14N2O2S
Molecular Weight202.28 g/mol
Exact Mass202.08
IUPAC Name3-methyl-4-(2-sulfanylpropanoyl)piperazin-2-one
SMILESCC(S)C(=O)N1CCNC(=O)C1C
InChIInChI=1S/C8H14N2O2S/c1-5-7(11)9-3-4-10(5)8(12)6(2)13/h5-6,13H,3-4H2,1-2H3,(H,9,11)
InChIKeyKNPNRBDVTHLZRE-UHFFFAOYSA-N
XLogP-0.35
TPSA49.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2S)-2-aminopropanoyl]-3-methylpiperazin-2-one
CID 63606378
4-(2-cyclopropylpropanoyl)-3-methylpiperazin-2-one
CID 79506767
4-(2-ethylbutanoyl)-3-methylpiperazin-2-one
CID 63606068
4-acetyl-3-methylpiperazin-2-one
CID 13190467
4-[2-(4-fluorophenoxy)propanoyl]-3-methylpiperazin-2-one
CID 63373720
(3S)-3-methyl-4-prop-2-enoylpiperazin-2-one
CID 129371182
4-[(2R)-2-amino-4-methylsulfanylbutanoyl]-3-methylpiperazin-2-one
CID 104908462
4-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3-methylpiperazin-2-one
CID 63605877
(2S)-3-methyl-2-[(2-methyl-3-oxopiperazine-1-carbonyl)amino]butanoic acid
CID 63607472
N'-hydroxy-2-(2-methyl-3-oxopiperazine-1-carbonyl)butanimidamide
CID 77000593
3-methyl-4-[3-(propan-2-ylamino)propanoyl]piperazin-2-one
CID 63607417
3-methyl-4-[(2-methyl-3-oxopiperazine-1-carbonyl)amino]butanoic acid
CID 81069306

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-sulfanylpropanoyl)piperazin-2-one?
The IUPAC name of 3-methyl-4-(2-sulfanylpropanoyl)piperazin-2-one (CID 107029810) is 3-methyl-4-(2-sulfanylpropanoyl)piperazin-2-one.
What is the SMILES notation for 3-methyl-4-(2-sulfanylpropanoyl)piperazin-2-one?
The canonical SMILES for 3-methyl-4-(2-sulfanylpropanoyl)piperazin-2-one is CC(S)C(=O)N1CCNC(=O)C1C.
What is the InChIKey of 3-methyl-4-(2-sulfanylpropanoyl)piperazin-2-one?
The InChIKey is KNPNRBDVTHLZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2S/c1-5-7(11)9-3-4-10(5)8(12)6(2)13/h5-6,13H,3-4H2,1-2H3,(H,9,11).
What are the key properties of 3-methyl-4-(2-sulfanylpropanoyl)piperazin-2-one?
3-methyl-4-(2-sulfanylpropanoyl)piperazin-2-one has a molecular weight of 202.28 g/mol, XLogP of -0.35, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-sulfanylpropanoyl)piperazin-2-one is sourced from PubChem (CID 107029810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).