2-(3,4-dimethoxyphenyl)-4-methyl-N-(2-phenoxyethyl)-1,3-thiazole-5-carboxamide

C21H22N2O4S — CID 17481232

IUPAC2-(3,4-dimethoxyphenyl)-4-methyl-N-(2-phenoxyethyl)-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(-c2nc(C)c(C(=O)NCCOc3ccccc3)s2)cc1OC
InChIInChI=1S/C21H22N2O4S/c1-14-19(20(24)22-11-12-27-16-7-5-4-6-8-16)28-21(23-14)15-9-10-17(25-2)18(13-15)26-3/h4-10,13H,11-12H2,1-3H3,(H,22,24)
InChIKeyWZZGFHLMTMDFJN-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.94
Rot. Bonds8

About 2-(3,4-dimethoxyphenyl)-4-methyl-N-(2-phenoxyethyl)-1,3-thiazole-5-carboxamide

2-(3,4-dimethoxyphenyl)-4-methyl-N-(2-phenoxyethyl)-1,3-thiazole-5-carboxamide (PubChem CID 17481232) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-4-methyl-N-(2-phenoxyethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-4-methyl-N-(2-phenoxyethyl)-1,3-thiazole-5-carboxamide
PubChem CID17481232
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name2-(3,4-dimethoxyphenyl)-4-methyl-N-(2-phenoxyethyl)-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(-c2nc(C)c(C(=O)NCCOc3ccccc3)s2)cc1OC
InChIInChI=1S/C21H22N2O4S/c1-14-19(20(24)22-11-12-27-16-7-5-4-6-8-16)28-21(23-14)15-9-10-17(25-2)18(13-15)26-3/h4-10,13H,11-12H2,1-3H3,(H,22,24)
InChIKeyWZZGFHLMTMDFJN-UHFFFAOYSA-N
XLogP3.94
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-4-methyl-N-(2-phenoxyethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-4-methyl-N-(2-phenoxyethyl)-1,3-thiazole-5-carboxamide (CID 17481232) is 2-(3,4-dimethoxyphenyl)-4-methyl-N-(2-phenoxyethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-4-methyl-N-(2-phenoxyethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-4-methyl-N-(2-phenoxyethyl)-1,3-thiazole-5-carboxamide is COc1ccc(-c2nc(C)c(C(=O)NCCOc3ccccc3)s2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-4-methyl-N-(2-phenoxyethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is WZZGFHLMTMDFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-14-19(20(24)22-11-12-27-16-7-5-4-6-8-16)28-21(23-14)15-9-10-17(25-2)18(13-15)26-3/h4-10,13H,11-12H2,1-3H3,(H,22,24).
What are the key properties of 2-(3,4-dimethoxyphenyl)-4-methyl-N-(2-phenoxyethyl)-1,3-thiazole-5-carboxamide?
2-(3,4-dimethoxyphenyl)-4-methyl-N-(2-phenoxyethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 398.48 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-4-methyl-N-(2-phenoxyethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 17481232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).