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

C20H22N2O2S — CID 68681086

IUPAC3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methanone
SMILESCOc1cccc(-c2nc(C(=O)N3CCCC4CCCC=C43)cs2)c1
InChIInChI=1S/C20H22N2O2S/c1-24-16-9-4-7-15(12-16)19-21-17(13-25-19)20(23)22-11-5-8-14-6-2-3-10-18(14)22/h4,7,9-10,12-14H,2-3,5-6,8,11H2,1H3
InChIKeyVZTIQIYTEKHLSH-UHFFFAOYSA-N
MW354.48 g/mol
LogP4.74
Rot. Bonds3

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

3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methanone (PubChem CID 68681086) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methanone
PubChem CID68681086
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methanone
SMILESCOc1cccc(-c2nc(C(=O)N3CCCC4CCCC=C43)cs2)c1
InChIInChI=1S/C20H22N2O2S/c1-24-16-9-4-7-15(12-16)19-21-17(13-25-19)20(23)22-11-5-8-14-6-2-3-10-18(14)22/h4,7,9-10,12-14H,2-3,5-6,8,11H2,1H3
InChIKeyVZTIQIYTEKHLSH-UHFFFAOYSA-N
XLogP4.74
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(3-phenylmethoxyphenyl)-1,3-thiazol-4-yl]methanone
CID 68681549
3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-(2-phenyl-1,3-thiazol-4-yl)methanone;2-phenyl-1,3-thiazole-4-carboxylic acid
CID 69267168
3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-[2-(hydroxymethyl)phenyl]-1,3-thiazol-4-yl]methanone
CID 174558780
3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(cyclopenten-1-yl)-1,3-thiazol-4-yl]methanone
CID 68684179
3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(3-methoxyphenyl)-1-methylpyrazol-4-yl]methanone
CID 67360999
3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(4-chloro-2-ethoxyphenyl)-1,3-thiazol-4-yl]methanone
CID 68682593
3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(2,3,5-trifluoro-4-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 87539757
[4-(3-methoxyphenyl)piperidin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 166204481
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
(4-chloro-3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone
CID 68684537
[4-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 55573968
(3-methoxyphenyl)-[4-[2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]methanone
CID 38047053

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methanone?
The IUPAC name of 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methanone (CID 68681086) is 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methanone is COc1cccc(-c2nc(C(=O)N3CCCC4CCCC=C43)cs2)c1.
What is the InChIKey of 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methanone?
The InChIKey is VZTIQIYTEKHLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-24-16-9-4-7-15(12-16)19-21-17(13-25-19)20(23)22-11-5-8-14-6-2-3-10-18(14)22/h4,7,9-10,12-14H,2-3,5-6,8,11H2,1H3.
What are the key properties of 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methanone?
3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methanone has a molecular weight of 354.48 g/mol, XLogP of 4.74, 3 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-hexahydro-2H-quinolin-1-yl-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 68681086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).