4-[4-(methylamino)butanoyl]-3-thiophen-2-ylpiperazin-2-one;hydrochloride

C13H20ClN3O2S — CID 119801478

IUPAC4-[4-(methylamino)butanoyl]-3-thiophen-2-ylpiperazin-2-one;hydrochloride
SMILESCNCCCC(=O)N1CCNC(=O)C1c1cccs1.Cl
InChIInChI=1S/C13H19N3O2S.ClH/c1-14-6-2-5-11(17)16-8-7-15-13(18)12(16)10-4-3-9-19-10;/h3-4,9,12,14H,2,5-8H2,1H3,(H,15,18);1H
InChIKeySZMXORMBMVQEAM-UHFFFAOYSA-N
MW317.84 g/mol
LogP1.17
Rot. Bonds5

About 4-[4-(methylamino)butanoyl]-3-thiophen-2-ylpiperazin-2-one;hydrochloride

4-[4-(methylamino)butanoyl]-3-thiophen-2-ylpiperazin-2-one;hydrochloride (PubChem CID 119801478) has the molecular formula C13H20ClN3O2S and a molecular weight of 317.84 g/mol. Its IUPAC name is 4-[4-(methylamino)butanoyl]-3-thiophen-2-ylpiperazin-2-one;hydrochloride.

Molecular Properties

Compound Name4-[4-(methylamino)butanoyl]-3-thiophen-2-ylpiperazin-2-one;hydrochloride
PubChem CID119801478
Molecular FormulaC13H20ClN3O2S
Molecular Weight317.84 g/mol
Exact Mass317.10
IUPAC Name4-[4-(methylamino)butanoyl]-3-thiophen-2-ylpiperazin-2-one;hydrochloride
SMILESCNCCCC(=O)N1CCNC(=O)C1c1cccs1.Cl
InChIInChI=1S/C13H19N3O2S.ClH/c1-14-6-2-5-11(17)16-8-7-15-13(18)12(16)10-4-3-9-19-10;/h3-4,9,12,14H,2,5-8H2,1H3,(H,15,18);1H
InChIKeySZMXORMBMVQEAM-UHFFFAOYSA-N
XLogP1.17
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(methylamino)acetyl]-3-thiophen-2-ylpiperazin-2-one
CID 119801487
3-oxo-2-thiophen-2-ylpiperazine-1-carboxamide
CID 3070020
4-(2-thiomorpholin-3-ylacetyl)-3-thiophen-2-ylpiperazin-2-one;hydrochloride
CID 119939774
4-[4-(aminomethyl)benzoyl]-3-thiophen-2-ylpiperazin-2-one;hydrochloride
CID 119333806
(3R)-4-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]-3-thiophen-2-ylpiperazin-2-one
CID 100641562
4-(piperidine-4-carbonyl)-3-thiophen-2-ylpiperazin-2-one
CID 119333805
N-(5-methyl-1,2-oxazol-3-yl)-3-oxo-2-thiophen-2-ylpiperazine-1-carboxamide
CID 71870427
trans-(1R,2R)-2-[(2S)-3-oxo-2-thiophen-2-ylpiperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 129466992
(3R)-4-[(2R)-2-cyclopentyloxybutanoyl]-3-thiophen-2-ylpiperazin-2-one
CID 95898826
3-(4-fluorophenyl)-4-(5-thiophen-2-ylpentanoyl)piperazin-2-one
CID 110619051
4-(6-methoxypyrimidine-4-carbonyl)-3-thiophen-2-ylpiperazin-2-one
CID 136564190
N-(3-chlorophenyl)-3-oxo-2-thiophen-2-ylpiperazine-1-carboxamide
CID 13120683

Frequently Asked Questions

What is the IUPAC name of 4-[4-(methylamino)butanoyl]-3-thiophen-2-ylpiperazin-2-one;hydrochloride?
The IUPAC name of 4-[4-(methylamino)butanoyl]-3-thiophen-2-ylpiperazin-2-one;hydrochloride (CID 119801478) is 4-[4-(methylamino)butanoyl]-3-thiophen-2-ylpiperazin-2-one;hydrochloride.
What is the SMILES notation for 4-[4-(methylamino)butanoyl]-3-thiophen-2-ylpiperazin-2-one;hydrochloride?
The canonical SMILES for 4-[4-(methylamino)butanoyl]-3-thiophen-2-ylpiperazin-2-one;hydrochloride is CNCCCC(=O)N1CCNC(=O)C1c1cccs1.Cl.
What is the InChIKey of 4-[4-(methylamino)butanoyl]-3-thiophen-2-ylpiperazin-2-one;hydrochloride?
The InChIKey is SZMXORMBMVQEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S.ClH/c1-14-6-2-5-11(17)16-8-7-15-13(18)12(16)10-4-3-9-19-10;/h3-4,9,12,14H,2,5-8H2,1H3,(H,15,18);1H.
What are the key properties of 4-[4-(methylamino)butanoyl]-3-thiophen-2-ylpiperazin-2-one;hydrochloride?
4-[4-(methylamino)butanoyl]-3-thiophen-2-ylpiperazin-2-one;hydrochloride has a molecular weight of 317.84 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(methylamino)butanoyl]-3-thiophen-2-ylpiperazin-2-one;hydrochloride is sourced from PubChem (CID 119801478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).