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

C21H23ClN2O2S — CID 68682593

IUPAC3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(4-chloro-2-ethoxyphenyl)-1,3-thiazol-4-yl]methanone
SMILESCCOc1cc(Cl)ccc1-c1nc(C(=O)N2CCCC3CCCC=C32)cs1
InChIInChI=1S/C21H23ClN2O2S/c1-2-26-19-12-15(22)9-10-16(19)20-23-17(13-27-20)21(25)24-11-5-7-14-6-3-4-8-18(14)24/h8-10,12-14H,2-7,11H2,1H3
InChIKeyWCQWFTGJMKVINM-UHFFFAOYSA-N
MW402.95 g/mol
LogP5.78
Rot. Bonds4

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

3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(4-chloro-2-ethoxyphenyl)-1,3-thiazol-4-yl]methanone (PubChem CID 68682593) has the molecular formula C21H23ClN2O2S and a molecular weight of 402.95 g/mol. Its IUPAC name is 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(4-chloro-2-ethoxyphenyl)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(4-chloro-2-ethoxyphenyl)-1,3-thiazol-4-yl]methanone
PubChem CID68682593
Molecular FormulaC21H23ClN2O2S
Molecular Weight402.95 g/mol
Exact Mass402.12
IUPAC Name3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(4-chloro-2-ethoxyphenyl)-1,3-thiazol-4-yl]methanone
SMILESCCOc1cc(Cl)ccc1-c1nc(C(=O)N2CCCC3CCCC=C32)cs1
InChIInChI=1S/C21H23ClN2O2S/c1-2-26-19-12-15(22)9-10-16(19)20-23-17(13-27-20)21(25)24-11-5-7-14-6-3-4-8-18(14)24/h8-10,12-14H,2-7,11H2,1H3
InChIKeyWCQWFTGJMKVINM-UHFFFAOYSA-N
XLogP5.78
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.95
LogP ≤ 55.78
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-(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-(cyclopenten-1-yl)-1,3-thiazol-4-yl]methanone
CID 68684179
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-(3-methoxyphenyl)-1,3-thiazol-4-yl]methanone
CID 68681086
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-(3-phenylmethoxyphenyl)-1,3-thiazol-4-yl]methanone
CID 68681549
2-(3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbonyl)-5-chlorobenzamide
CID 68835701
(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
ethyl 2-(4-chloro-2-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 106819010
3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(2-fluoro-4-pyridinyl)thiophen-3-yl]methanone
CID 66849936
1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]ethanone
CID 39138168
3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-[2-(4-chlorophenyl)ethenyl]-1-methylpyrazol-4-yl]methanone
CID 67363776

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(4-chloro-2-ethoxyphenyl)-1,3-thiazol-4-yl]methanone?
The IUPAC name of 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(4-chloro-2-ethoxyphenyl)-1,3-thiazol-4-yl]methanone (CID 68682593) is 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(4-chloro-2-ethoxyphenyl)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(4-chloro-2-ethoxyphenyl)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(4-chloro-2-ethoxyphenyl)-1,3-thiazol-4-yl]methanone is CCOc1cc(Cl)ccc1-c1nc(C(=O)N2CCCC3CCCC=C32)cs1.
What is the InChIKey of 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(4-chloro-2-ethoxyphenyl)-1,3-thiazol-4-yl]methanone?
The InChIKey is WCQWFTGJMKVINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O2S/c1-2-26-19-12-15(22)9-10-16(19)20-23-17(13-27-20)21(25)24-11-5-7-14-6-3-4-8-18(14)24/h8-10,12-14H,2-7,11H2,1H3.
What are the key properties of 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(4-chloro-2-ethoxyphenyl)-1,3-thiazol-4-yl]methanone?
3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(4-chloro-2-ethoxyphenyl)-1,3-thiazol-4-yl]methanone has a molecular weight of 402.95 g/mol, XLogP of 5.78, 4 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-(4-chloro-2-ethoxyphenyl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 68682593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).