3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole

C17H22N2OS — CID 98764476

IUPAC3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole
SMILESc1csc(-c2cc(CN3CCC[C@H]4CCCC[C@H]43)no2)c1
InChIInChI=1S/C17H22N2OS/c1-2-7-15-13(5-1)6-3-9-19(15)12-14-11-16(20-18-14)17-8-4-10-21-17/h4,8,10-11,13,15H,1-3,5-7,9,12H2/t13-,15-/m1/s1
InChIKeyZCRCKCFAYICQFN-UKRRQHHQSA-N
MW302.44 g/mol
LogP4.56
Rot. Bonds3

About 3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole

3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole (PubChem CID 98764476) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is 3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole.

Molecular Properties

Compound Name3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole
PubChem CID98764476
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole
SMILESc1csc(-c2cc(CN3CCC[C@H]4CCCC[C@H]43)no2)c1
InChIInChI=1S/C17H22N2OS/c1-2-7-15-13(5-1)6-3-9-19(15)12-14-11-16(20-18-14)17-8-4-10-21-17/h4,8,10-11,13,15H,1-3,5-7,9,12H2/t13-,15-/m1/s1
InChIKeyZCRCKCFAYICQFN-UKRRQHHQSA-N
XLogP4.56
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole 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

[1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]piperidin-2-yl]methanol
CID 60684977
2-[1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]piperidin-2-yl]ethanol
CID 60690233
1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]azepane-2-carboxylic acid
CID 64564317
3-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole
CID 86953434
[3-methyl-1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]pyrrolidin-2-yl]methanol
CID 102787710
1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-amine
CID 55029906
1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]azetidin-3-ol
CID 63092006
8-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine
CID 61235190
[5-methyl-1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]methanamine
CID 115486360
2-[1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]acetic acid
CID 79611090
1-methyl-3-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]imidazolidine-2,4,5-trione
CID 17407840
N-(cyclopropylmethyl)-1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]piperidin-4-amine;hydrochloride
CID 119926344

Frequently Asked Questions

What is the IUPAC name of 3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole?
The IUPAC name of 3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole (CID 98764476) is 3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole.
What is the SMILES notation for 3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole?
The canonical SMILES for 3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole is c1csc(-c2cc(CN3CCC[C@H]4CCCC[C@H]43)no2)c1.
What is the InChIKey of 3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole?
The InChIKey is ZCRCKCFAYICQFN-UKRRQHHQSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-2-7-15-13(5-1)6-3-9-19(15)12-14-11-16(20-18-14)17-8-4-10-21-17/h4,8,10-11,13,15H,1-3,5-7,9,12H2/t13-,15-/m1/s1.
What are the key properties of 3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole?
3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole has a molecular weight of 302.44 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole is sourced from PubChem (CID 98764476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).