N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]isoquinoline-3-carboxamide

C21H17N3O3S — CID 51002932

IUPACN-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]isoquinoline-3-carboxamide
SMILESCOc1ccc(-c2csc(NC(=O)c3cc4ccccc4cn3)n2)cc1OC
InChIInChI=1S/C21H17N3O3S/c1-26-18-8-7-14(10-19(18)27-2)17-12-28-21(23-17)24-20(25)16-9-13-5-3-4-6-15(13)11-22-16/h3-12H,1-2H3,(H,23,24,25)
InChIKeyFDCANODFNODWQU-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.63
Rot. Bonds5

About N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]isoquinoline-3-carboxamide

N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]isoquinoline-3-carboxamide (PubChem CID 51002932) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]isoquinoline-3-carboxamide
PubChem CID51002932
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC NameN-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]isoquinoline-3-carboxamide
SMILESCOc1ccc(-c2csc(NC(=O)c3cc4ccccc4cn3)n2)cc1OC
InChIInChI=1S/C21H17N3O3S/c1-26-18-8-7-14(10-19(18)27-2)17-12-28-21(23-17)24-20(25)16-9-13-5-3-4-6-15(13)11-22-16/h3-12H,1-2H3,(H,23,24,25)
InChIKeyFDCANODFNODWQU-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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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]isoquinoline-3-carboxamide?
The IUPAC name of N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]isoquinoline-3-carboxamide (CID 51002932) is N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]isoquinoline-3-carboxamide?
The canonical SMILES for N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]isoquinoline-3-carboxamide is COc1ccc(-c2csc(NC(=O)c3cc4ccccc4cn3)n2)cc1OC.
What is the InChIKey of N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]isoquinoline-3-carboxamide?
The InChIKey is FDCANODFNODWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-26-18-8-7-14(10-19(18)27-2)17-12-28-21(23-17)24-20(25)16-9-13-5-3-4-6-15(13)11-22-16/h3-12H,1-2H3,(H,23,24,25).
What are the key properties of N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]isoquinoline-3-carboxamide?
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]isoquinoline-3-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 N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]isoquinoline-3-carboxamide is sourced from PubChem (CID 51002932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).