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

C16H29N3OS — CID 79922230

IUPAC2-ethyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)butanethioamide
SMILESCCC(CC)(C(=O)N1CC2CCCCN2CC1C)C(N)=S
InChIInChI=1S/C16H29N3OS/c1-4-16(5-2,14(17)21)15(20)19-11-13-8-6-7-9-18(13)10-12(19)3/h12-13H,4-11H2,1-3H3,(H2,17,21)
InChIKeyKBVJXAFZYNFVPI-UHFFFAOYSA-N
MW311.50 g/mol
LogP2.16
Rot. Bonds4

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

2-ethyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)butanethioamide (PubChem CID 79922230) has the molecular formula C16H29N3OS and a molecular weight of 311.50 g/mol. Its IUPAC name is 2-ethyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)butanethioamide.

Molecular Properties

Compound Name2-ethyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)butanethioamide
PubChem CID79922230
Molecular FormulaC16H29N3OS
Molecular Weight311.50 g/mol
Exact Mass311.20
IUPAC Name2-ethyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)butanethioamide
SMILESCCC(CC)(C(=O)N1CC2CCCCN2CC1C)C(N)=S
InChIInChI=1S/C16H29N3OS/c1-4-16(5-2,14(17)21)15(20)19-11-13-8-6-7-9-18(13)10-12(19)3/h12-13H,4-11H2,1-3H3,(H2,17,21)
InChIKeyKBVJXAFZYNFVPI-UHFFFAOYSA-N
XLogP2.16
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.50
LogP ≤ 52.16
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-methyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)butanethioamide
CID 114292422
2,2-dimethyl-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propan-1-one
CID 78992341
2-(ethylamino)-2-methyl-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propan-1-one
CID 79930660
ethyl 3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxylate
CID 78992352
3-chloro-2,2-dimethyl-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propan-1-one
CID 79931600
2-amino-2-methyl-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propan-1-one;dihydrochloride
CID 119888242
N'-hydroxy-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)butanimidamide
CID 79925192
2,2,2-trifluoro-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanone
CID 78960092
1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)but-2-en-1-one
CID 78992321
1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pentane-1,4-dione
CID 79931310
(2S)-2-amino-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propan-1-one;dihydrochloride
CID 119890370
2-amino-3,3,3-trifluoro-2-methyl-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propan-1-one
CID 79938842

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)butanethioamide?
The IUPAC name of 2-ethyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)butanethioamide (CID 79922230) is 2-ethyl-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-ethyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)butanethioamide?
The canonical SMILES for 2-ethyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)butanethioamide is CCC(CC)(C(=O)N1CC2CCCCN2CC1C)C(N)=S.
What is the InChIKey of 2-ethyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)butanethioamide?
The InChIKey is KBVJXAFZYNFVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3OS/c1-4-16(5-2,14(17)21)15(20)19-11-13-8-6-7-9-18(13)10-12(19)3/h12-13H,4-11H2,1-3H3,(H2,17,21).
What are the key properties of 2-ethyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)butanethioamide?
2-ethyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)butanethioamide has a molecular weight of 311.50 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)butanethioamide is sourced from PubChem (CID 79922230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).