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

C14H25N3OS — CID 79935015

IUPAC2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-3-methylbutanethioamide
SMILESCC(C)C(C(=O)N1CCN2CCCCC2C1)C(N)=S
InChIInChI=1S/C14H25N3OS/c1-10(2)12(13(15)19)14(18)17-8-7-16-6-4-3-5-11(16)9-17/h10-12H,3-9H2,1-2H3,(H2,15,19)
InChIKeyQZHDUIBATCRVEG-UHFFFAOYSA-N
MW283.44 g/mol
LogP1.24
Rot. Bonds3

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

2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-3-methylbutanethioamide (PubChem CID 79935015) has the molecular formula C14H25N3OS and a molecular weight of 283.44 g/mol. Its IUPAC name is 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-3-methylbutanethioamide.

Molecular Properties

Compound Name2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-3-methylbutanethioamide
PubChem CID79935015
Molecular FormulaC14H25N3OS
Molecular Weight283.44 g/mol
Exact Mass283.17
IUPAC Name2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-3-methylbutanethioamide
SMILESCC(C)C(C(=O)N1CCN2CCCCC2C1)C(N)=S
InChIInChI=1S/C14H25N3OS/c1-10(2)12(13(15)19)14(18)17-8-7-16-6-4-3-5-11(16)9-17/h10-12H,3-9H2,1-2H3,(H2,15,19)
InChIKeyQZHDUIBATCRVEG-UHFFFAOYSA-N
XLogP1.24
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 ≤ 51.24
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

3-methyl-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)butanethioamide
CID 79938610
(2R)-1-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-aminopentan-1-one
CID 93371854
4-amino-1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-methylbutan-1-one
CID 80543021
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide
CID 78942270
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-methyl-3-oxopropanenitrile
CID 78996345
1-(2-carbamothioyl-3-methylbutanoyl)-N-methylpiperidine-3-carboxamide
CID 103195834
1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-(azetidin-3-yl)propan-1-one
CID 116676460
2-(3-piperidin-1-ylpyrrolidine-1-carbonyl)butanethioamide
CID 63514286
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methoxypropan-1-one
CID 115597897
2-(aminomethyl)-1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-4,4-dimethylpentan-1-one
CID 107471575
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 79937848
2-bromo-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
CID 107904621

Frequently Asked Questions

What is the IUPAC name of 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-3-methylbutanethioamide?
The IUPAC name of 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-3-methylbutanethioamide (CID 79935015) is 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-3-methylbutanethioamide.
What is the SMILES notation for 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-3-methylbutanethioamide?
The canonical SMILES for 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-3-methylbutanethioamide is CC(C)C(C(=O)N1CCN2CCCCC2C1)C(N)=S.
What is the InChIKey of 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-3-methylbutanethioamide?
The InChIKey is QZHDUIBATCRVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3OS/c1-10(2)12(13(15)19)14(18)17-8-7-16-6-4-3-5-11(16)9-17/h10-12H,3-9H2,1-2H3,(H2,15,19).
What are the key properties of 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-3-methylbutanethioamide?
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-3-methylbutanethioamide has a molecular weight of 283.44 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-3-methylbutanethioamide is sourced from PubChem (CID 79935015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).