N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-isoquinolin-3-ylacetamide

C22H19N3O3S — CID 51002984

IUPACN-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-isoquinolin-3-ylacetamide
SMILESCOc1ccc(-c2csc(N(C(C)=O)c3cc4ccccc4cn3)n2)cc1OC
InChIInChI=1S/C22H19N3O3S/c1-14(26)25(21-11-15-6-4-5-7-17(15)12-23-21)22-24-18(13-29-22)16-8-9-19(27-2)20(10-16)28-3/h4-13H,1-3H3
InChIKeyNNIRANLTSAKNRW-UHFFFAOYSA-N
MW405.48 g/mol
LogP5.06
Rot. Bonds5

About N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-isoquinolin-3-ylacetamide

N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-isoquinolin-3-ylacetamide (PubChem CID 51002984) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-isoquinolin-3-ylacetamide.

Molecular Properties

Compound NameN-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-isoquinolin-3-ylacetamide
PubChem CID51002984
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC NameN-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-isoquinolin-3-ylacetamide
SMILESCOc1ccc(-c2csc(N(C(C)=O)c3cc4ccccc4cn3)n2)cc1OC
InChIInChI=1S/C22H19N3O3S/c1-14(26)25(21-11-15-6-4-5-7-17(15)12-23-21)22-24-18(13-29-22)16-8-9-19(27-2)20(10-16)28-3/h4-13H,1-3H3
InChIKeyNNIRANLTSAKNRW-UHFFFAOYSA-N
XLogP5.06
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.48
LogP ≤ 55.06
H-Bond Donors ≤ 50
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]-N-isoquinolin-3-ylacetamide?
The IUPAC name of N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-isoquinolin-3-ylacetamide (CID 51002984) is N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-isoquinolin-3-ylacetamide.
What is the SMILES notation for N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-isoquinolin-3-ylacetamide?
The canonical SMILES for N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-isoquinolin-3-ylacetamide is COc1ccc(-c2csc(N(C(C)=O)c3cc4ccccc4cn3)n2)cc1OC.
What is the InChIKey of N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-isoquinolin-3-ylacetamide?
The InChIKey is NNIRANLTSAKNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-14(26)25(21-11-15-6-4-5-7-17(15)12-23-21)22-24-18(13-29-22)16-8-9-19(27-2)20(10-16)28-3/h4-13H,1-3H3.
What are the key properties of N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-isoquinolin-3-ylacetamide?
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-isoquinolin-3-ylacetamide has a molecular weight of 405.48 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 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]-N-isoquinolin-3-ylacetamide is sourced from PubChem (CID 51002984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).