2-[4-[2-(2-oxo-1-pyridinyl)ethyl]piperazin-1-yl]butanethioamide

C15H24N4OS — CID 82898823

IUPAC2-[4-[2-(2-oxo-1-pyridinyl)ethyl]piperazin-1-yl]butanethioamide
SMILESCCC(C(N)=S)N1CCN(CCn2ccccc2=O)CC1
InChIInChI=1S/C15H24N4OS/c1-2-13(15(16)21)18-10-7-17(8-11-18)9-12-19-6-4-3-5-14(19)20/h3-6,13H,2,7-12H2,1H3,(H2,16,21)
InChIKeyOTQPJLNWEUMXKO-UHFFFAOYSA-N
MW308.45 g/mol
LogP0.53
Rot. Bonds6

About 2-[4-[2-(2-oxo-1-pyridinyl)ethyl]piperazin-1-yl]butanethioamide

2-[4-[2-(2-oxo-1-pyridinyl)ethyl]piperazin-1-yl]butanethioamide (PubChem CID 82898823) has the molecular formula C15H24N4OS and a molecular weight of 308.45 g/mol. Its IUPAC name is 2-[4-[2-(2-oxo-1-pyridinyl)ethyl]piperazin-1-yl]butanethioamide.

Molecular Properties

Compound Name2-[4-[2-(2-oxo-1-pyridinyl)ethyl]piperazin-1-yl]butanethioamide
PubChem CID82898823
Molecular FormulaC15H24N4OS
Molecular Weight308.45 g/mol
Exact Mass308.17
IUPAC Name2-[4-[2-(2-oxo-1-pyridinyl)ethyl]piperazin-1-yl]butanethioamide
SMILESCCC(C(N)=S)N1CCN(CCn2ccccc2=O)CC1
InChIInChI=1S/C15H24N4OS/c1-2-13(15(16)21)18-10-7-17(8-11-18)9-12-19-6-4-3-5-14(19)20/h3-6,13H,2,7-12H2,1H3,(H2,16,21)
InChIKeyOTQPJLNWEUMXKO-UHFFFAOYSA-N
XLogP0.53
TPSA54.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-[4-[2-(2-oxo-1-pyridinyl)ethyl]piperazin-1-yl]propanethioamide
CID 82898824
2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]butanethioamide
CID 82888621
2-[4-[2-(2-oxo-1-pyridinyl)ethyl]piperazin-1-yl]butanenitrile
CID 82897600
4-methylsulfanyl-1-[2-(2-oxo-1-pyridinyl)ethyl]piperidine-4-carbothioamide
CID 82896875
1-[2-[4-(3-aminopropyl)piperazin-1-yl]ethyl]pyridin-2-one
CID 82897279
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]butanethioamide
CID 63342013
2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]acetamide
CID 63341842
4-(1-amino-1-sulfanylidenebutan-2-yl)-N-phenylpiperazine-1-carboxamide
CID 63344009
2-[4-(6-hydroxyhexyl)piperazin-1-yl]butanethioamide
CID 107703812
2-[4-(3-hydroxy-3-methylbutyl)piperazin-1-yl]butanethioamide
CID 79356102
1-[2-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]ethyl]pyridin-2-one
CID 82898587
2-[4-(2-phenylethyl)piperazin-1-yl]pentanethioamide
CID 63341932

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-oxo-1-pyridinyl)ethyl]piperazin-1-yl]butanethioamide?
The IUPAC name of 2-[4-[2-(2-oxo-1-pyridinyl)ethyl]piperazin-1-yl]butanethioamide (CID 82898823) is 2-[4-[2-(2-oxo-1-pyridinyl)ethyl]piperazin-1-yl]butanethioamide.
What is the SMILES notation for 2-[4-[2-(2-oxo-1-pyridinyl)ethyl]piperazin-1-yl]butanethioamide?
The canonical SMILES for 2-[4-[2-(2-oxo-1-pyridinyl)ethyl]piperazin-1-yl]butanethioamide is CCC(C(N)=S)N1CCN(CCn2ccccc2=O)CC1.
What is the InChIKey of 2-[4-[2-(2-oxo-1-pyridinyl)ethyl]piperazin-1-yl]butanethioamide?
The InChIKey is OTQPJLNWEUMXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4OS/c1-2-13(15(16)21)18-10-7-17(8-11-18)9-12-19-6-4-3-5-14(19)20/h3-6,13H,2,7-12H2,1H3,(H2,16,21).
What are the key properties of 2-[4-[2-(2-oxo-1-pyridinyl)ethyl]piperazin-1-yl]butanethioamide?
2-[4-[2-(2-oxo-1-pyridinyl)ethyl]piperazin-1-yl]butanethioamide has a molecular weight of 308.45 g/mol, XLogP of 0.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-oxo-1-pyridinyl)ethyl]piperazin-1-yl]butanethioamide is sourced from PubChem (CID 82898823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).