4-[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]piperazin-2-one

C12H12N2O3S — CID 63798114

IUPAC4-[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]piperazin-2-one
SMILESO=C1CN(C(=O)c2sccc2C#CCO)CCN1
InChIInChI=1S/C12H12N2O3S/c15-6-1-2-9-3-7-18-11(9)12(17)14-5-4-13-10(16)8-14/h3,7,15H,4-6,8H2,(H,13,16)
InChIKeyKNVPDQOSWSACEE-UHFFFAOYSA-N
MW264.31 g/mol
LogP-0.34
Rot. Bonds1

About 4-[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]piperazin-2-one

4-[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]piperazin-2-one (PubChem CID 63798114) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 4-[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]piperazin-2-one.

Molecular Properties

Compound Name4-[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]piperazin-2-one
PubChem CID63798114
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name4-[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]piperazin-2-one
SMILESO=C1CN(C(=O)c2sccc2C#CCO)CCN1
InChIInChI=1S/C12H12N2O3S/c15-6-1-2-9-3-7-18-11(9)12(17)14-5-4-13-10(16)8-14/h3,7,15H,4-6,8H2,(H,13,16)
InChIKeyKNVPDQOSWSACEE-UHFFFAOYSA-N
XLogP-0.34
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-aminothiophene-2-carbonyl)piperazin-2-one
CID 61090174
4-[3-chloro-4-(3-hydroxyprop-1-ynyl)benzoyl]piperazin-2-one
CID 81290136
[4-(cyclopropylmethyl)piperazin-1-yl]-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
CID 63797814
(3,4-dimethylpiperazin-1-yl)-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
CID 63797704
(4-ethyl-3-methylpiperazin-1-yl)-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
CID 63797863
[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 55238777
[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107394282
4-[3-chloro-4-(4-hydroxybut-1-ynyl)benzoyl]piperazin-2-one
CID 81289362
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
CID 102786923
1-[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]pyrrolidine-2-carboxamide
CID 55240496
(2-ethylazepan-1-yl)-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
CID 104691234
3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)thiophene-2-carboxamide
CID 63797469

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]piperazin-2-one?
The IUPAC name of 4-[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]piperazin-2-one (CID 63798114) is 4-[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]piperazin-2-one.
What is the SMILES notation for 4-[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]piperazin-2-one?
The canonical SMILES for 4-[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]piperazin-2-one is O=C1CN(C(=O)c2sccc2C#CCO)CCN1.
What is the InChIKey of 4-[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]piperazin-2-one?
The InChIKey is KNVPDQOSWSACEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c15-6-1-2-9-3-7-18-11(9)12(17)14-5-4-13-10(16)8-14/h3,7,15H,4-6,8H2,(H,13,16).
What are the key properties of 4-[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]piperazin-2-one?
4-[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]piperazin-2-one has a molecular weight of 264.31 g/mol, XLogP of -0.34, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]piperazin-2-one is sourced from PubChem (CID 63798114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).