(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone

C22H23N3O4S — CID 1096807

IUPAC(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone
SMILESCOc1ccc(Nc2nc(C(=O)N3CCc4cc(OC)c(OC)cc4C3)cs2)cc1
InChIInChI=1S/C22H23N3O4S/c1-27-17-6-4-16(5-7-17)23-22-24-18(13-30-22)21(26)25-9-8-14-10-19(28-2)20(29-3)11-15(14)12-25/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,23,24)
InChIKeyFHYQVOOPAIKHLJ-UHFFFAOYSA-N
MW425.51 g/mol
LogP4.11
Rot. Bonds6

About (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone (PubChem CID 1096807) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone
PubChem CID1096807
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone
SMILESCOc1ccc(Nc2nc(C(=O)N3CCc4cc(OC)c(OC)cc4C3)cs2)cc1
InChIInChI=1S/C22H23N3O4S/c1-27-17-6-4-16(5-7-17)23-22-24-18(13-30-22)21(26)25-9-8-14-10-19(28-2)20(29-3)11-15(14)12-25/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,23,24)
InChIKeyFHYQVOOPAIKHLJ-UHFFFAOYSA-N
XLogP4.11
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone?
The IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone (CID 1096807) is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone is COc1ccc(Nc2nc(C(=O)N3CCc4cc(OC)c(OC)cc4C3)cs2)cc1.
What is the InChIKey of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone?
The InChIKey is FHYQVOOPAIKHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-27-17-6-4-16(5-7-17)23-22-24-18(13-30-22)21(26)25-9-8-14-10-19(28-2)20(29-3)11-15(14)12-25/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,23,24).
What are the key properties of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone?
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone has a molecular weight of 425.51 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 1096807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).