3,4-dihydro-1H-isoquinolin-2-yl-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methanone

C21H21N3OS — CID 4676910

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methanone
SMILESCc1ccc(Nc2nc(C(=O)N3CCc4ccccc4C3)cs2)cc1C
InChIInChI=1S/C21H21N3OS/c1-14-7-8-18(11-15(14)2)22-21-23-19(13-26-21)20(25)24-10-9-16-5-3-4-6-17(16)12-24/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,23)
InChIKeyPPZCQQNZCUWKGB-UHFFFAOYSA-N
MW363.49 g/mol
LogP4.70
Rot. Bonds3

About 3,4-dihydro-1H-isoquinolin-2-yl-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methanone (PubChem CID 4676910) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methanone
PubChem CID4676910
Molecular FormulaC21H21N3OS
Molecular Weight363.49 g/mol
Exact Mass363.14
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methanone
SMILESCc1ccc(Nc2nc(C(=O)N3CCc4ccccc4C3)cs2)cc1C
InChIInChI=1S/C21H21N3OS/c1-14-7-8-18(11-15(14)2)22-21-23-19(13-26-21)20(25)24-10-9-16-5-3-4-6-17(16)12-24/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,23)
InChIKeyPPZCQQNZCUWKGB-UHFFFAOYSA-N
XLogP4.70
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3,4-dihydro-1H-isoquinolin-2-yl-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methanone with MolForge

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Related Compounds

azepan-1-yl-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methanone
CID 35263044
3,4-dihydro-1H-isoquinolin-2-yl-[2-(3,4-dimethylanilino)-6-methylpyrimidin-4-yl]methanone
CID 109330627
2-(3,4-dimethylanilino)-1,3-thiazole-4-carboxylic acid
CID 79024072
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]-2-phenylacetamide
CID 84557251
(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone
CID 166192968
(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]methanone
CID 90510150
3,4-dihydro-1H-isoquinolin-2-yl-[4-(3,4-dimethoxyanilino)-2-pyridinyl]methanone
CID 109213815
(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[(6-methyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]methanone
CID 90509931
3,4-dihydro-1H-isoquinolin-2-yl-[4-(2,4-dimethylanilino)-2-pyridinyl]methanone
CID 109213782
(4-anilino-2-pyridinyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109213775
N-benzyl-2-(3,4-dimethylanilino)-1,3-thiazole-4-carboxamide
CID 5140917
(2-benzyl-1,3-thiazol-4-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 39877890

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methanone (CID 4676910) is 3,4-dihydro-1H-isoquinolin-2-yl-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methanone is Cc1ccc(Nc2nc(C(=O)N3CCc4ccccc4C3)cs2)cc1C.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methanone?
The InChIKey is PPZCQQNZCUWKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS/c1-14-7-8-18(11-15(14)2)22-21-23-19(13-26-21)20(25)24-10-9-16-5-3-4-6-17(16)12-24/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,23).
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methanone has a molecular weight of 363.49 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 4676910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).