3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone

C17H20N2OS2 — CID 46616312

IUPAC3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone
SMILESO=C(c1csc(-c2ccsc2)n1)N1CCCC2CCCCC21
InChIInChI=1S/C17H20N2OS2/c20-17(14-11-22-16(18-14)13-7-9-21-10-13)19-8-3-5-12-4-1-2-6-15(12)19/h7,9-12,15H,1-6,8H2
InChIKeyZQNKIBOOEVVUOR-UHFFFAOYSA-N
MW332.49 g/mol
LogP4.67
Rot. Bonds2

About 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone

3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone (PubChem CID 46616312) has the molecular formula C17H20N2OS2 and a molecular weight of 332.49 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone
PubChem CID46616312
Molecular FormulaC17H20N2OS2
Molecular Weight332.49 g/mol
Exact Mass332.10
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone
SMILESO=C(c1csc(-c2ccsc2)n1)N1CCCC2CCCCC21
InChIInChI=1S/C17H20N2OS2/c20-17(14-11-22-16(18-14)13-7-9-21-10-13)19-8-3-5-12-4-1-2-6-15(12)19/h7,9-12,15H,1-6,8H2
InChIKeyZQNKIBOOEVVUOR-UHFFFAOYSA-N
XLogP4.67
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone (CID 46616312) is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone is O=C(c1csc(-c2ccsc2)n1)N1CCCC2CCCCC21.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone?
The InChIKey is ZQNKIBOOEVVUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS2/c20-17(14-11-22-16(18-14)13-7-9-21-10-13)19-8-3-5-12-4-1-2-6-15(12)19/h7,9-12,15H,1-6,8H2.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone?
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone has a molecular weight of 332.49 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 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-thiophen-3-yl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 46616312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).