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

C18H24N2OS — CID 56722326

IUPAC4-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-5-methyl-2-thiophen-3-yl-1,3-oxazole
SMILESCc1oc(-c2ccsc2)nc1CN1CC[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C18H24N2OS/c1-13-17(19-18(21-13)16-7-9-22-12-16)11-20-8-6-14-4-2-3-5-15(14)10-20/h7,9,12,14-15H,2-6,8,10-11H2,1H3/t14-,15-/m0/s1
InChIKeyJOLBFCMCOULEGY-GJZGRUSLSA-N
MW316.47 g/mol
LogP4.72
Rot. Bonds3

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

4-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-5-methyl-2-thiophen-3-yl-1,3-oxazole (PubChem CID 56722326) has the molecular formula C18H24N2OS and a molecular weight of 316.47 g/mol. Its IUPAC name is 4-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-5-methyl-2-thiophen-3-yl-1,3-oxazole.

Molecular Properties

Compound Name4-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-5-methyl-2-thiophen-3-yl-1,3-oxazole
PubChem CID56722326
Molecular FormulaC18H24N2OS
Molecular Weight316.47 g/mol
Exact Mass316.16
IUPAC Name4-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-5-methyl-2-thiophen-3-yl-1,3-oxazole
SMILESCc1oc(-c2ccsc2)nc1CN1CC[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C18H24N2OS/c1-13-17(19-18(21-13)16-7-9-22-12-16)11-20-8-6-14-4-2-3-5-15(14)10-20/h7,9,12,14-15H,2-6,8,10-11H2,1H3/t14-,15-/m0/s1
InChIKeyJOLBFCMCOULEGY-GJZGRUSLSA-N
XLogP4.72
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-5-methyl-2-thiophen-3-yl-1,3-oxazole?
The IUPAC name of 4-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-5-methyl-2-thiophen-3-yl-1,3-oxazole (CID 56722326) is 4-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-5-methyl-2-thiophen-3-yl-1,3-oxazole.
What is the SMILES notation for 4-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-5-methyl-2-thiophen-3-yl-1,3-oxazole?
The canonical SMILES for 4-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-5-methyl-2-thiophen-3-yl-1,3-oxazole is Cc1oc(-c2ccsc2)nc1CN1CC[C@@H]2CCCC[C@H]2C1.
What is the InChIKey of 4-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-5-methyl-2-thiophen-3-yl-1,3-oxazole?
The InChIKey is JOLBFCMCOULEGY-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H24N2OS/c1-13-17(19-18(21-13)16-7-9-22-12-16)11-20-8-6-14-4-2-3-5-15(14)10-20/h7,9,12,14-15H,2-6,8,10-11H2,1H3/t14-,15-/m0/s1.
What are the key properties of 4-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-5-methyl-2-thiophen-3-yl-1,3-oxazole?
4-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-5-methyl-2-thiophen-3-yl-1,3-oxazole has a molecular weight of 316.47 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-5-methyl-2-thiophen-3-yl-1,3-oxazole is sourced from PubChem (CID 56722326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).