3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methanone;3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methanone;ethane

C42H54N4O4S2 — CID 143507147

About 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methanone;3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methanone;ethane

3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methanone;3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methanone;ethane (PubChem CID 143507147) has the molecular formula C42H54N4O4S2 and a molecular weight of 743.05 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methanone;3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methanone;ethane.

Molecular Properties

• Compound Name: 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methanone;3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methanone;ethane
• PubChem CID: 143507147
• Molecular Formula: C42H54N4O4S2
• Molecular Weight: 743.05 g/mol
• Exact Mass: 742.36
• IUPAC Name: 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methanone;3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methanone;ethane
• SMILES: CC.COc1cccc(-c2nc(C(=O)N3CCCC4CCCCC43)cs2)c1.COc1ccccc1-c1nc(C(=O)N2CCCC3CCCCC32)cs1
• InChI: InChI=1S/2C20H24N2O2S.C2H6/c1-24-18-11-5-3-9-15(18)19-21-16(13-25-19)20(23)22-12-6-8-14-7-2-4-10-17(14)22;1-24-16-9-4-7-15(12-16)19-21-17(13-25-19)20(23)22-11-5-8-14-6-2-3-10-18(14)22;1-2/h3,5,9,11,13-14,17H,2,4,6-8,10,12H2,1H3;4,7,9,12-14,18H,2-3,5-6,8,10-11H2,1H3;1-2H3
• InChIKey: GXDSVCMKHHMUEJ-UHFFFAOYSA-N
• XLogP: 10.25
• TPSA: 84.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.05
LogP ≤ 5	10.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methanone;3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methanone;ethane?

The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methanone;3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methanone;ethane (CID 143507147) is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methanone;3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methanone;ethane.

What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methanone;3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methanone;ethane?

The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methanone;3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methanone;ethane is CC.COc1cccc(-c2nc(C(=O)N3CCCC4CCCCC43)cs2)c1.COc1ccccc1-c1nc(C(=O)N2CCCC3CCCCC32)cs1.

What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methanone;3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methanone;ethane?

The InChIKey is GXDSVCMKHHMUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H24N2O2S.C2H6/c1-24-18-11-5-3-9-15(18)19-21-16(13-25-19)20(23)22-12-6-8-14-7-2-4-10-17(14)22;1-24-16-9-4-7-15(12-16)19-21-17(13-25-19)20(23)22-11-5-8-14-6-2-3-10-18(14)22;1-2/h3,5,9,11,13-14,17H,2,4,6-8,10,12H2,1H3;4,7,9,12-14,18H,2-3,5-6,8,10-11H2,1H3;1-2H3.

What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methanone;3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methanone;ethane?

3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methanone;3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methanone;ethane has a molecular weight of 743.05 g/mol, XLogP of 10.25, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methanone;3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methanone;ethane is sourced from PubChem (CID 143507147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).