2-methyl-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanethioamide

C14H26N4OS — CID 63342451

IUPAC2-methyl-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanethioamide
SMILESCC(C)(C(N)=S)N1CCN(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C14H26N4OS/c1-14(2,13(15)20)18-9-7-16(8-10-18)11-12(19)17-5-3-4-6-17/h3-11H2,1-2H3,(H2,15,20)
InChIKeyAPUODIXHMRKMQG-UHFFFAOYSA-N
MW298.46 g/mol
LogP0.29
Rot. Bonds4

About 2-methyl-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanethioamide

2-methyl-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanethioamide (PubChem CID 63342451) has the molecular formula C14H26N4OS and a molecular weight of 298.46 g/mol. Its IUPAC name is 2-methyl-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanethioamide.

Molecular Properties

Compound Name2-methyl-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanethioamide
PubChem CID63342451
Molecular FormulaC14H26N4OS
Molecular Weight298.46 g/mol
Exact Mass298.18
IUPAC Name2-methyl-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanethioamide
SMILESCC(C)(C(N)=S)N1CCN(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C14H26N4OS/c1-14(2,13(15)20)18-9-7-16(8-10-18)11-12(19)17-5-3-4-6-17/h3-11H2,1-2H3,(H2,15,20)
InChIKeyAPUODIXHMRKMQG-UHFFFAOYSA-N
XLogP0.29
TPSA52.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.46
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]acetamide
CID 63342621
2-[4-(1-amino-2-methylpropan-2-yl)piperazin-1-yl]-1-(azepan-1-yl)ethanone
CID 63343509
methyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]acetate
CID 55201221
2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-methylpropanethioamide
CID 63342755
2-(4-acetylpiperazin-1-yl)-1-pyrrolidin-1-ylethanone
CID 14226088
2-(4-aminopiperazin-1-yl)-1-pyrrolidin-1-ylethanone
CID 71131603
2-methyl-2-(4-pentanoylpiperazin-1-yl)propanethioamide
CID 63343731
1-(azetidin-1-yl)-2-pyrrolidin-1-ylethanone
CID 91265703
2-(azetidin-1-yl)-1-pyrrolidin-1-ylethanone
CID 130618835
4-methyl-1-(2-oxo-2-piperidin-1-ylethyl)piperidine-4-carbothioamide
CID 107161559
2-methyl-2-[4-(4-methylpentanoyl)piperazin-1-yl]propanethioamide
CID 63343518
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-tert-butylacetamide
CID 78808255

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanethioamide?
The IUPAC name of 2-methyl-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanethioamide (CID 63342451) is 2-methyl-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanethioamide.
What is the SMILES notation for 2-methyl-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanethioamide?
The canonical SMILES for 2-methyl-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanethioamide is CC(C)(C(N)=S)N1CCN(CC(=O)N2CCCC2)CC1.
What is the InChIKey of 2-methyl-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanethioamide?
The InChIKey is APUODIXHMRKMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4OS/c1-14(2,13(15)20)18-9-7-16(8-10-18)11-12(19)17-5-3-4-6-17/h3-11H2,1-2H3,(H2,15,20).
What are the key properties of 2-methyl-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanethioamide?
2-methyl-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanethioamide has a molecular weight of 298.46 g/mol, XLogP of 0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanethioamide is sourced from PubChem (CID 63342451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).