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

C20H22N2O2S — CID 174558780

IUPAC3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-[2-(hydroxymethyl)phenyl]-1,3-thiazol-4-yl]methanone
SMILESO=C(c1csc(-c2ccccc2CO)n1)N1CCCC2CCCC=C21
InChIInChI=1S/C20H22N2O2S/c23-12-15-7-1-3-9-16(15)19-21-17(13-25-19)20(24)22-11-5-8-14-6-2-4-10-18(14)22/h1,3,7,9-10,13-14,23H,2,4-6,8,11-12H2
InChIKeyNGASFEIZUXUYNP-UHFFFAOYSA-N
MW354.48 g/mol
LogP4.22
Rot. Bonds3

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

3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-[2-(hydroxymethyl)phenyl]-1,3-thiazol-4-yl]methanone (PubChem CID 174558780) 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-[2-(hydroxymethyl)phenyl]-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-[2-(hydroxymethyl)phenyl]-1,3-thiazol-4-yl]methanone
PubChem CID174558780
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-[2-(hydroxymethyl)phenyl]-1,3-thiazol-4-yl]methanone
SMILESO=C(c1csc(-c2ccccc2CO)n1)N1CCCC2CCCC=C21
InChIInChI=1S/C20H22N2O2S/c23-12-15-7-1-3-9-16(15)19-21-17(13-25-19)20(24)22-11-5-8-14-6-2-4-10-18(14)22/h1,3,7,9-10,13-14,23H,2,4-6,8,11-12H2
InChIKeyNGASFEIZUXUYNP-UHFFFAOYSA-N
XLogP4.22
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-(cyclopenten-1-yl)-1,3-thiazol-4-yl]methanone
CID 68684179
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-(3-phenylmethoxyphenyl)-1,3-thiazol-4-yl]methanone
CID 68681549
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
1-[2-[4-(3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]phenyl]ethanone
CID 68683050
(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
3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(2-fluoro-4-pyridinyl)thiophen-3-yl]methanone
CID 66849936
2-[2-[4-(2,6-dimethylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]phenyl]acetaldehyde
CID 87758392
ethyl 2-[2-(hydroxymethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 58924938
5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-(9H-fluoren-9-yl)-5-oxopentanamide
CID 123491834

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-[2-(hydroxymethyl)phenyl]-1,3-thiazol-4-yl]methanone?
The IUPAC name of 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-[2-(hydroxymethyl)phenyl]-1,3-thiazol-4-yl]methanone (CID 174558780) is 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-[2-(hydroxymethyl)phenyl]-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-[2-(hydroxymethyl)phenyl]-1,3-thiazol-4-yl]methanone?
The canonical SMILES for 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-[2-(hydroxymethyl)phenyl]-1,3-thiazol-4-yl]methanone is O=C(c1csc(-c2ccccc2CO)n1)N1CCCC2CCCC=C21.
What is the InChIKey of 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-[2-(hydroxymethyl)phenyl]-1,3-thiazol-4-yl]methanone?
The InChIKey is NGASFEIZUXUYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c23-12-15-7-1-3-9-16(15)19-21-17(13-25-19)20(24)22-11-5-8-14-6-2-4-10-18(14)22/h1,3,7,9-10,13-14,23H,2,4-6,8,11-12H2.
What are the key properties of 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-[2-(hydroxymethyl)phenyl]-1,3-thiazol-4-yl]methanone?
3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-[2-(hydroxymethyl)phenyl]-1,3-thiazol-4-yl]methanone has a molecular weight of 354.48 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 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-[2-(hydroxymethyl)phenyl]-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 174558780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).