4-(3,4-dimethoxyphenyl)-N-isoquinolin-3-yl-N-methyl-1,3-thiazol-2-amine

C21H19N3O2S — CID 51002983

IUPAC4-(3,4-dimethoxyphenyl)-N-isoquinolin-3-yl-N-methyl-1,3-thiazol-2-amine
SMILESCOc1ccc(-c2csc(N(C)c3cc4ccccc4cn3)n2)cc1OC
InChIInChI=1S/C21H19N3O2S/c1-24(20-11-14-6-4-5-7-16(14)12-22-20)21-23-17(13-27-21)15-8-9-18(25-2)19(10-15)26-3/h4-13H,1-3H3
InChIKeySHGYWWCLLBAGGS-UHFFFAOYSA-N
MW377.47 g/mol
LogP5.14
Rot. Bonds5

About 4-(3,4-dimethoxyphenyl)-N-isoquinolin-3-yl-N-methyl-1,3-thiazol-2-amine

4-(3,4-dimethoxyphenyl)-N-isoquinolin-3-yl-N-methyl-1,3-thiazol-2-amine (PubChem CID 51002983) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-N-isoquinolin-3-yl-N-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-N-isoquinolin-3-yl-N-methyl-1,3-thiazol-2-amine
PubChem CID51002983
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Name4-(3,4-dimethoxyphenyl)-N-isoquinolin-3-yl-N-methyl-1,3-thiazol-2-amine
SMILESCOc1ccc(-c2csc(N(C)c3cc4ccccc4cn3)n2)cc1OC
InChIInChI=1S/C21H19N3O2S/c1-24(20-11-14-6-4-5-7-16(14)12-22-20)21-23-17(13-27-21)15-8-9-18(25-2)19(10-15)26-3/h4-13H,1-3H3
InChIKeySHGYWWCLLBAGGS-UHFFFAOYSA-N
XLogP5.14
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.47
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-N-isoquinolin-3-yl-N-methyl-1,3-thiazol-2-amine?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-N-isoquinolin-3-yl-N-methyl-1,3-thiazol-2-amine (CID 51002983) is 4-(3,4-dimethoxyphenyl)-N-isoquinolin-3-yl-N-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-N-isoquinolin-3-yl-N-methyl-1,3-thiazol-2-amine?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-N-isoquinolin-3-yl-N-methyl-1,3-thiazol-2-amine is COc1ccc(-c2csc(N(C)c3cc4ccccc4cn3)n2)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-N-isoquinolin-3-yl-N-methyl-1,3-thiazol-2-amine?
The InChIKey is SHGYWWCLLBAGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-24(20-11-14-6-4-5-7-16(14)12-22-20)21-23-17(13-27-21)15-8-9-18(25-2)19(10-15)26-3/h4-13H,1-3H3.
What are the key properties of 4-(3,4-dimethoxyphenyl)-N-isoquinolin-3-yl-N-methyl-1,3-thiazol-2-amine?
4-(3,4-dimethoxyphenyl)-N-isoquinolin-3-yl-N-methyl-1,3-thiazol-2-amine has a molecular weight of 377.47 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-N-isoquinolin-3-yl-N-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 51002983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).