4-(3,4-dimethoxyphenyl)-N-isoquinolin-3-yl-1,3-thiazole-2-carboxamide

C21H17N3O3S — CID 51002982

IUPAC4-(3,4-dimethoxyphenyl)-N-isoquinolin-3-yl-1,3-thiazole-2-carboxamide
SMILESCOc1ccc(-c2csc(C(=O)Nc3cc4ccccc4cn3)n2)cc1OC
InChIInChI=1S/C21H17N3O3S/c1-26-17-8-7-14(9-18(17)27-2)16-12-28-21(23-16)20(25)24-19-10-13-5-3-4-6-15(13)11-22-19/h3-12H,1-2H3,(H,22,24,25)
InChIKeyCRMBFVQUFDMGMW-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.63
Rot. Bonds5

About 4-(3,4-dimethoxyphenyl)-N-isoquinolin-3-yl-1,3-thiazole-2-carboxamide

4-(3,4-dimethoxyphenyl)-N-isoquinolin-3-yl-1,3-thiazole-2-carboxamide (PubChem CID 51002982) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-N-isoquinolin-3-yl-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-N-isoquinolin-3-yl-1,3-thiazole-2-carboxamide
PubChem CID51002982
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Name4-(3,4-dimethoxyphenyl)-N-isoquinolin-3-yl-1,3-thiazole-2-carboxamide
SMILESCOc1ccc(-c2csc(C(=O)Nc3cc4ccccc4cn3)n2)cc1OC
InChIInChI=1S/C21H17N3O3S/c1-26-17-8-7-14(9-18(17)27-2)16-12-28-21(23-16)20(25)24-19-10-13-5-3-4-6-15(13)11-22-19/h3-12H,1-2H3,(H,22,24,25)
InChIKeyCRMBFVQUFDMGMW-UHFFFAOYSA-N
XLogP4.63
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3,4-dimethoxyphenyl)-N-pyridin-2-yl-1,3-thiazol-2-amine
CID 556017
N-[5-pyridin-4-yl-4-(3,4,5-trimethoxyphenyl)thiazol-2-yl]acetamide
CID 9843101
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylpyridin-2-amine
CID 1092442
4-(3,4-dimethoxyphenyl)-N-(3-methyl-2-pyridinyl)-2-thiazolamine
CID 973120
[4-(3,4-Dimethoxy-phenyl)-thiazol-2-yl]-(4-methyl-pyridin-2-yl)-amine
CID 2877445
4-[3-(6,7-Diethoxy-quinazolin-4-ylamino)-phenyl]-thiazole-2-carboxylic acid amide
CID 10173521
4-(3,4-dimethoxyphenyl)-N-(5-methoxy-2-pyridinyl)-1,3-thiazol-2-amine
CID 51002743
[4-(3,4-Dimethoxyphenyl)-thiazol-2-yl]isoquinolin-3-yl-amine
CID 51002784
4-(3,4-dimethoxyphenyl)-N-quinolin-2-yl-1,3-thiazol-2-amine
CID 51002785
N-isoquinolin-3-yl-4-(4-methoxyphenyl)-1,3-thiazol-2-amine
CID 51002831
[4-(3,4-Dimethoxyphenyl)-thiazol-2-yl]-isoquinolin-3-yl-methyl-amine
CID 51002983
N-[4-(3,4-dimethoxyphenyl)-thiazol-2-yl]-N-isoquinolin-3-yl-acetamide
CID 51002984

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-N-isoquinolin-3-yl-1,3-thiazole-2-carboxamide?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-N-isoquinolin-3-yl-1,3-thiazole-2-carboxamide (CID 51002982) is 4-(3,4-dimethoxyphenyl)-N-isoquinolin-3-yl-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-N-isoquinolin-3-yl-1,3-thiazole-2-carboxamide?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-N-isoquinolin-3-yl-1,3-thiazole-2-carboxamide is COc1ccc(-c2csc(C(=O)Nc3cc4ccccc4cn3)n2)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-N-isoquinolin-3-yl-1,3-thiazole-2-carboxamide?
The InChIKey is CRMBFVQUFDMGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-26-17-8-7-14(9-18(17)27-2)16-12-28-21(23-16)20(25)24-19-10-13-5-3-4-6-15(13)11-22-19/h3-12H,1-2H3,(H,22,24,25).
What are the key properties of 4-(3,4-dimethoxyphenyl)-N-isoquinolin-3-yl-1,3-thiazole-2-carboxamide?
4-(3,4-dimethoxyphenyl)-N-isoquinolin-3-yl-1,3-thiazole-2-carboxamide has a molecular weight of 391.45 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 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-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 51002982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).