2,2-dimethyl-3-oxo-3-(3-piperidin-1-ylpyrrolidin-1-yl)propanethioamide

C14H25N3OS — CID 55224044

IUPAC2,2-dimethyl-3-oxo-3-(3-piperidin-1-ylpyrrolidin-1-yl)propanethioamide
SMILESCC(C)(C(=O)N1CCC(N2CCCCC2)C1)C(N)=S
InChIInChI=1S/C14H25N3OS/c1-14(2,12(15)19)13(18)17-9-6-11(10-17)16-7-4-3-5-8-16/h11H,3-10H2,1-2H3,(H2,15,19)
InChIKeyGXFAUAZHUFMDCL-UHFFFAOYSA-N
MW283.44 g/mol
LogP1.39
Rot. Bonds3

About 2,2-dimethyl-3-oxo-3-(3-piperidin-1-ylpyrrolidin-1-yl)propanethioamide

2,2-dimethyl-3-oxo-3-(3-piperidin-1-ylpyrrolidin-1-yl)propanethioamide (PubChem CID 55224044) has the molecular formula C14H25N3OS and a molecular weight of 283.44 g/mol. Its IUPAC name is 2,2-dimethyl-3-oxo-3-(3-piperidin-1-ylpyrrolidin-1-yl)propanethioamide.

Molecular Properties

Compound Name2,2-dimethyl-3-oxo-3-(3-piperidin-1-ylpyrrolidin-1-yl)propanethioamide
PubChem CID55224044
Molecular FormulaC14H25N3OS
Molecular Weight283.44 g/mol
Exact Mass283.17
IUPAC Name2,2-dimethyl-3-oxo-3-(3-piperidin-1-ylpyrrolidin-1-yl)propanethioamide
SMILESCC(C)(C(=O)N1CCC(N2CCCCC2)C1)C(N)=S
InChIInChI=1S/C14H25N3OS/c1-14(2,12(15)19)13(18)17-9-6-11(10-17)16-7-4-3-5-8-16/h11H,3-10H2,1-2H3,(H2,15,19)
InChIKeyGXFAUAZHUFMDCL-UHFFFAOYSA-N
XLogP1.39
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propan-1-one
CID 62947088
3-amino-2,2-dimethyl-1-(3-piperidin-1-ylpyrrolidin-1-yl)propan-1-one
CID 63168632
2-amino-3,3,3-trifluoro-2-methyl-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propan-1-one
CID 79810894
2-amino-2-methyl-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one
CID 61264661
1-[4-(azepan-1-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 110667071
2-(ethylamino)-2-methyl-1-(3-piperidin-1-ylpyrrolidin-1-yl)propan-1-one
CID 63167293
3-amino-3-methyl-1-(3-piperidin-1-ylpyrrolidin-1-yl)butan-1-one
CID 64678059
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2,2-dimethyl-3-oxopropanethioamide
CID 115559909
N-tert-butyl-3-piperidin-1-ylpyrrolidine-1-carboxamide
CID 115695110
2-(3-piperidin-1-ylpyrrolidine-1-carbonyl)butanethioamide
CID 63514286
3-(3-methoxy-4-methylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanethioamide
CID 102957856
(2R)-2-amino-1-(3-piperidin-1-ylpyrrolidin-1-yl)propan-1-one
CID 78925476

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-oxo-3-(3-piperidin-1-ylpyrrolidin-1-yl)propanethioamide?
The IUPAC name of 2,2-dimethyl-3-oxo-3-(3-piperidin-1-ylpyrrolidin-1-yl)propanethioamide (CID 55224044) is 2,2-dimethyl-3-oxo-3-(3-piperidin-1-ylpyrrolidin-1-yl)propanethioamide.
What is the SMILES notation for 2,2-dimethyl-3-oxo-3-(3-piperidin-1-ylpyrrolidin-1-yl)propanethioamide?
The canonical SMILES for 2,2-dimethyl-3-oxo-3-(3-piperidin-1-ylpyrrolidin-1-yl)propanethioamide is CC(C)(C(=O)N1CCC(N2CCCCC2)C1)C(N)=S.
What is the InChIKey of 2,2-dimethyl-3-oxo-3-(3-piperidin-1-ylpyrrolidin-1-yl)propanethioamide?
The InChIKey is GXFAUAZHUFMDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3OS/c1-14(2,12(15)19)13(18)17-9-6-11(10-17)16-7-4-3-5-8-16/h11H,3-10H2,1-2H3,(H2,15,19).
What are the key properties of 2,2-dimethyl-3-oxo-3-(3-piperidin-1-ylpyrrolidin-1-yl)propanethioamide?
2,2-dimethyl-3-oxo-3-(3-piperidin-1-ylpyrrolidin-1-yl)propanethioamide has a molecular weight of 283.44 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-oxo-3-(3-piperidin-1-ylpyrrolidin-1-yl)propanethioamide is sourced from PubChem (CID 55224044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).