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

C29H27N3O3S2 — CID 69267168

IUPAC3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-(2-phenyl-1,3-thiazol-4-yl)methanone;2-phenyl-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(-c2ccccc2)n1.O=C(c1csc(-c2ccccc2)n1)N1CCCC2CCCC=C21
InChIInChI=1S/C19H20N2OS.C10H7NO2S/c22-19(21-12-6-10-14-7-4-5-11-17(14)21)16-13-23-18(20-16)15-8-2-1-3-9-15;12-10(13)8-6-14-9(11-8)7-4-2-1-3-5-7/h1-3,8-9,11,13-14H,4-7,10,12H2;1-6H,(H,12,13)
InChIKeyKXHPCZQLXZHBIA-UHFFFAOYSA-N
MW529.69 g/mol
LogP7.24
Rot. Bonds4

About 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

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 (PubChem CID 69267168) has the molecular formula C29H27N3O3S2 and a molecular weight of 529.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-(2-phenyl-1,3-thiazol-4-yl)methanone;2-phenyl-1,3-thiazole-4-carboxylic acid
PubChem CID69267168
Molecular FormulaC29H27N3O3S2
Molecular Weight529.69 g/mol
Exact Mass529.15
IUPAC Name3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-(2-phenyl-1,3-thiazol-4-yl)methanone;2-phenyl-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(-c2ccccc2)n1.O=C(c1csc(-c2ccccc2)n1)N1CCCC2CCCC=C21
InChIInChI=1S/C19H20N2OS.C10H7NO2S/c22-19(21-12-6-10-14-7-4-5-11-17(14)21)16-13-23-18(20-16)15-8-2-1-3-9-15;12-10(13)8-6-14-9(11-8)7-4-2-1-3-5-7/h1-3,8-9,11,13-14H,4-7,10,12H2;1-6H,(H,12,13)
InChIKeyKXHPCZQLXZHBIA-UHFFFAOYSA-N
XLogP7.24
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.69
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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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-(3-methoxyphenyl)-1,3-thiazol-4-yl]methanone
CID 68681086
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-[2-(2,3,5-trifluoro-4-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 87539757
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,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 58924870
[1-(2-phenyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 51286859
[(3R)-3-(1H-imidazol-2-yl)piperidin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 124505736
[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 71685067
(2-phenyl-1,3-thiazol-4-yl)-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 40856160
3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(2-fluoro-4-pyridinyl)thiophen-3-yl]methanone
CID 66849936

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)c1csc(-c2ccccc2)n1.O=C(c1csc(-c2ccccc2)n1)N1CCCC2CCCC=C21.
What is the InChIKey of 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?
The InChIKey is KXHPCZQLXZHBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2OS.C10H7NO2S/c22-19(21-12-6-10-14-7-4-5-11-17(14)21)16-13-23-18(20-16)15-8-2-1-3-9-15;12-10(13)8-6-14-9(11-8)7-4-2-1-3-5-7/h1-3,8-9,11,13-14H,4-7,10,12H2;1-6H,(H,12,13).
What are the key properties of 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?
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 has a molecular weight of 529.69 g/mol, XLogP of 7.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69267168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).