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

C21H23ClN2O3S — CID 68684537

IUPAC(4-chloro-3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone
SMILESCOc1cccc(-c2nc(C(=O)N3CCC(Cl)C4CCCC=C43)cs2)c1OC
InChIInChI=1S/C21H23ClN2O3S/c1-26-18-9-5-7-14(19(18)27-2)20-23-16(12-28-20)21(25)24-11-10-15(22)13-6-3-4-8-17(13)24/h5,7-9,12-13,15H,3-4,6,10-11H2,1-2H3
InChIKeyREWYMFFMVMDRIN-UHFFFAOYSA-N
MW418.95 g/mol
LogP4.96
Rot. Bonds4

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

(4-chloro-3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone (PubChem CID 68684537) has the molecular formula C21H23ClN2O3S and a molecular weight of 418.95 g/mol. Its IUPAC name is (4-chloro-3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name(4-chloro-3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone
PubChem CID68684537
Molecular FormulaC21H23ClN2O3S
Molecular Weight418.95 g/mol
Exact Mass418.11
IUPAC Name(4-chloro-3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone
SMILESCOc1cccc(-c2nc(C(=O)N3CCC(Cl)C4CCCC=C43)cs2)c1OC
InChIInChI=1S/C21H23ClN2O3S/c1-26-18-9-5-7-14(19(18)27-2)20-23-16(12-28-20)21(25)24-11-10-15(22)13-6-3-4-8-17(13)24/h5,7-9,12-13,15H,3-4,6,10-11H2,1-2H3
InChIKeyREWYMFFMVMDRIN-UHFFFAOYSA-N
XLogP4.96
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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

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Related Compounds

3,4-dihydro-2H-quinolin-1-yl-[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone
CID 36653262
3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methanone
CID 68681086
ethyl 4-[2-(2,3-dimethoxyphenyl)-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate
CID 36759632
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]-(3-methylmorpholin-4-yl)methanone
CID 51078085
(2-cyclohexylimino-4-methyl-1-pyridinyl)-[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone
CID 42945715
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-(hydroxymethyl)phenyl]-1,3-thiazol-4-yl]methanone
CID 174558780
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]-(2-methyl-6-phenylmorpholin-4-yl)methanone
CID 51126003
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]-[(2S,6R)-2-methyl-6-phenylmorpholin-4-yl]methanone
CID 52537724
2-(2,3-dimethoxyphenyl)-N-(2,3-dimethylcyclohexyl)-1,3-thiazole-4-carboxamide
CID 46550031
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
2-(2,3-dimethoxyphenyl)-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 146154055

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone?
The IUPAC name of (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) is (4-chloro-3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for (4-chloro-3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for (4-chloro-3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone is COc1cccc(-c2nc(C(=O)N3CCC(Cl)C4CCCC=C43)cs2)c1OC.
What is the InChIKey of (4-chloro-3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone?
The InChIKey is REWYMFFMVMDRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3S/c1-26-18-9-5-7-14(19(18)27-2)20-23-16(12-28-20)21(25)24-11-10-15(22)13-6-3-4-8-17(13)24/h5,7-9,12-13,15H,3-4,6,10-11H2,1-2H3.
What are the key properties of (4-chloro-3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone?
(4-chloro-3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone has a molecular weight of 418.95 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 68684537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).