2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]pentanethioamide

C15H26N2OS — CID 102726406

IUPAC2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]pentanethioamide
SMILESCCCC(C(=O)N1CCC[C@H]2CCCC[C@H]21)C(N)=S
InChIInChI=1S/C15H26N2OS/c1-2-6-12(14(16)19)15(18)17-10-5-8-11-7-3-4-9-13(11)17/h11-13H,2-10H2,1H3,(H2,16,19)/t11-,12?,13-/m1/s1
InChIKeyKIXVUIRAEIZWKU-LKOMHFJYSA-N
MW282.45 g/mol
LogP2.87
Rot. Bonds4

About 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]pentanethioamide

2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]pentanethioamide (PubChem CID 102726406) has the molecular formula C15H26N2OS and a molecular weight of 282.45 g/mol. Its IUPAC name is 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]pentanethioamide.

Molecular Properties

Compound Name2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]pentanethioamide
PubChem CID102726406
Molecular FormulaC15H26N2OS
Molecular Weight282.45 g/mol
Exact Mass282.18
IUPAC Name2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]pentanethioamide
SMILESCCCC(C(=O)N1CCC[C@H]2CCCC[C@H]21)C(N)=S
InChIInChI=1S/C15H26N2OS/c1-2-6-12(14(16)19)15(18)17-10-5-8-11-7-3-4-9-13(11)17/h11-13H,2-10H2,1H3,(H2,16,19)/t11-,12?,13-/m1/s1
InChIKeyKIXVUIRAEIZWKU-LKOMHFJYSA-N
XLogP2.87
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.45
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]pentanethioamide with MolForge

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Related Compounds

1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-aminopentan-1-one
CID 102726243
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N'-hydroxybutanimidamide
CID 102727565
(2S,3S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-3-methylpentan-1-one
CID 102726137
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methylbutanethioamide
CID 102726414
(2S)-2-amino-1-(2-cyclopentylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 119300932
1-(2-cyclohexylpyrrolidin-1-yl)-2-methylpropan-1-one
CID 61063339
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-bromobutan-1-one
CID 65319513
(2S)-1-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl)-2-aminobutan-1-one
CID 131107402
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoroethanone
CID 103515401
2-amino-1-(2-cyclopentylpyrrolidin-1-yl)-3-methoxypropan-1-one
CID 81088765
3-(2-cyclopentylpyrrolidin-1-yl)-N'-hydroxy-2-methyl-3-oxopropanimidamide
CID 76927561
(2R)-2-amino-1-(2-cyclohexylpyrrolidin-1-yl)-4-methylsulfanylbutan-1-one
CID 104907803

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]pentanethioamide?
The IUPAC name of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]pentanethioamide (CID 102726406) is 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]pentanethioamide.
What is the SMILES notation for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]pentanethioamide?
The canonical SMILES for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]pentanethioamide is CCCC(C(=O)N1CCC[C@H]2CCCC[C@H]21)C(N)=S.
What is the InChIKey of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]pentanethioamide?
The InChIKey is KIXVUIRAEIZWKU-LKOMHFJYSA-N. The full InChI is InChI=1S/C15H26N2OS/c1-2-6-12(14(16)19)15(18)17-10-5-8-11-7-3-4-9-13(11)17/h11-13H,2-10H2,1H3,(H2,16,19)/t11-,12?,13-/m1/s1.
What are the key properties of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]pentanethioamide?
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]pentanethioamide has a molecular weight of 282.45 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]pentanethioamide is sourced from PubChem (CID 102726406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).