2-methyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)butanethioamide

C15H27N3OS — CID 114292422

IUPAC2-methyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)butanethioamide
SMILESCCC(C)(C(=O)N1CC2CCCCN2CC1C)C(N)=S
InChIInChI=1S/C15H27N3OS/c1-4-15(3,13(16)20)14(19)18-10-12-7-5-6-8-17(12)9-11(18)2/h11-12H,4-10H2,1-3H3,(H2,16,20)
InChIKeyNEQGYKNPDPLCGP-UHFFFAOYSA-N
MW297.47 g/mol
LogP1.77
Rot. Bonds3

About 2-methyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)butanethioamide

2-methyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)butanethioamide (PubChem CID 114292422) has the molecular formula C15H27N3OS and a molecular weight of 297.47 g/mol. Its IUPAC name is 2-methyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)butanethioamide.

Molecular Properties

Compound Name2-methyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)butanethioamide
PubChem CID114292422
Molecular FormulaC15H27N3OS
Molecular Weight297.47 g/mol
Exact Mass297.19
IUPAC Name2-methyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)butanethioamide
SMILESCCC(C)(C(=O)N1CC2CCCCN2CC1C)C(N)=S
InChIInChI=1S/C15H27N3OS/c1-4-15(3,13(16)20)14(19)18-10-12-7-5-6-8-17(12)9-11(18)2/h11-12H,4-10H2,1-3H3,(H2,16,20)
InChIKeyNEQGYKNPDPLCGP-UHFFFAOYSA-N
XLogP1.77
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.47
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)butanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3,3-dimethylbutan-1-one
CID 61162993
2,2-Dimethyl-3-oxo-3-(4-piperidin-1-ylpiperidin-1-yl)propanethioamide
CID 61837541
2-carbamothioyl-2-ethyl-N-[(1-methylpiperidin-2-yl)methyl]butanamide
CID 61837999
2-Ethyl-2-(4-propan-2-ylpiperazine-1-carbonyl)butanethioamide
CID 61843731
2-Ethyl-2-(2-methylpiperidine-1-carbonyl)butanethioamide
CID 61843992
2-carbamothioyl-2-ethyl-N-methyl-N-(1-methylpiperidin-3-yl)butanamide
CID 62547864
2-(4-Butan-2-ylpiperazine-1-carbonyl)-2-ethylbutanethioamide
CID 62777441
2-(3,4-Dimethylpiperazine-1-carbonyl)-2-ethylbutanethioamide
CID 63619799
2-(3,4-Dimethylpiperazine-1-carbonyl)-2-propylpentanethioamide
CID 63619963
2-Ethyl-2-(3-ethyl-4-methylpiperazine-1-carbonyl)butanethioamide
CID 63620140
2-Ethyl-2-(4-ethyl-3-methylpiperazine-1-carbonyl)butanethioamide
CID 63621838
1-(2,2-Dimethylbutanoyl)piperidine-2-carbothioamide
CID 64441680

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)butanethioamide?
The IUPAC name of 2-methyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)butanethioamide (CID 114292422) is 2-methyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)butanethioamide.
What is the SMILES notation for 2-methyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)butanethioamide?
The canonical SMILES for 2-methyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)butanethioamide is CCC(C)(C(=O)N1CC2CCCCN2CC1C)C(N)=S.
What is the InChIKey of 2-methyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)butanethioamide?
The InChIKey is NEQGYKNPDPLCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3OS/c1-4-15(3,13(16)20)14(19)18-10-12-7-5-6-8-17(12)9-11(18)2/h11-12H,4-10H2,1-3H3,(H2,16,20).
What are the key properties of 2-methyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)butanethioamide?
2-methyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)butanethioamide has a molecular weight of 297.47 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)butanethioamide is sourced from PubChem (CID 114292422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).