1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]ethanone

C17H25N3O2S — CID 97080395

IUPAC1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]ethanone
SMILESO=C(CSCc1nc(C2CC2)no1)N1CCC[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C17H25N3O2S/c21-16(20-9-3-5-12-4-1-2-6-14(12)20)11-23-10-15-18-17(19-22-15)13-7-8-13/h12-14H,1-11H2/t12-,14-/m0/s1
InChIKeyCPKXWQQHPZEJGZ-JSGCOSHPSA-N
MW335.47 g/mol
LogP3.36
Rot. Bonds5

About 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]ethanone

1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]ethanone (PubChem CID 97080395) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]ethanone.

Molecular Properties

Compound Name1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]ethanone
PubChem CID97080395
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Name1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]ethanone
SMILESO=C(CSCc1nc(C2CC2)no1)N1CCC[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C17H25N3O2S/c21-16(20-9-3-5-12-4-1-2-6-14(12)20)11-23-10-15-18-17(19-22-15)13-7-8-13/h12-14H,1-11H2/t12-,14-/m0/s1
InChIKeyCPKXWQQHPZEJGZ-JSGCOSHPSA-N
XLogP3.36
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]ethanone with MolForge

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Related Compounds

2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
CID 96524931
2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 71864581
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]ethanone
CID 110006974
3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 166211937
1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione
CID 66795041
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
CID 51942486
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(2-amino-2-methylpropyl)sulfanylethanone
CID 66221863
2-[[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 104570784
3-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 64914525
2-[[3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 104570800
2-amino-1-(2-cyclohexylpyrrolidin-1-yl)ethanone
CID 60946954
4-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)butanoic acid
CID 65390511

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]ethanone?
The IUPAC name of 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]ethanone (CID 97080395) is 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]ethanone.
What is the SMILES notation for 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]ethanone?
The canonical SMILES for 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]ethanone is O=C(CSCc1nc(C2CC2)no1)N1CCC[C@@H]2CCCC[C@@H]21.
What is the InChIKey of 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]ethanone?
The InChIKey is CPKXWQQHPZEJGZ-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H25N3O2S/c21-16(20-9-3-5-12-4-1-2-6-14(12)20)11-23-10-15-18-17(19-22-15)13-7-8-13/h12-14H,1-11H2/t12-,14-/m0/s1.
What are the key properties of 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]ethanone?
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]ethanone has a molecular weight of 335.47 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]ethanone is sourced from PubChem (CID 97080395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).