3-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-2,2-dimethylpropanoic acid

C18H22N2O5S — CID 119250022

IUPAC3-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-2,2-dimethylpropanoic acid
SMILESCOc1ccc(-c2nc(C)c(C(=O)NCC(C)(C)C(=O)O)s2)cc1OC
InChIInChI=1S/C18H22N2O5S/c1-10-14(15(21)19-9-18(2,3)17(22)23)26-16(20-10)11-6-7-12(24-4)13(8-11)25-5/h6-8H,9H2,1-5H3,(H,19,21)(H,22,23)
InChIKeyHALNNNOZVZDZBM-UHFFFAOYSA-N
MW378.45 g/mol
LogP2.98
Rot. Bonds7

About 3-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-2,2-dimethylpropanoic acid

3-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-2,2-dimethylpropanoic acid (PubChem CID 119250022) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is 3-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-2,2-dimethylpropanoic acid
PubChem CID119250022
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Name3-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-2,2-dimethylpropanoic acid
SMILESCOc1ccc(-c2nc(C)c(C(=O)NCC(C)(C)C(=O)O)s2)cc1OC
InChIInChI=1S/C18H22N2O5S/c1-10-14(15(21)19-9-18(2,3)17(22)23)26-16(20-10)11-6-7-12(24-4)13(8-11)25-5/h6-8H,9H2,1-5H3,(H,19,21)(H,22,23)
InChIKeyHALNNNOZVZDZBM-UHFFFAOYSA-N
XLogP2.98
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]pentanoic acid
CID 119234990
N-(3-aminobutyl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 119498037
2-(3,4-dimethoxyphenyl)-4-methyl-N-[2-oxo-2-(propylamino)ethyl]-1,3-thiazole-5-carboxamide
CID 9092442
2-(3,4-dimethoxyphenyl)-N-[[4-(methoxymethyl)phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55615027
2-(3,4-dimethoxyphenyl)-4-methyl-N-[2-(N-methylanilino)ethyl]-1,3-thiazole-5-carboxamide
CID 24655097
2-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylbutanoic acid
CID 75269417
2-(3,4-dimethoxyphenyl)-N-[(2-methoxyquinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 166214618
N-[(2-bromo-5-fluorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 55900094
N-(2,6-difluorophenyl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 134044579
2-(3,4-dimethoxyphenyl)-N-(2,2-dimethylpropyl)-4-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide
CID 56530794
N-(1-amino-2-cyclopropylpropan-2-yl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride
CID 119574705
2-(3,4-dimethoxyphenyl)-4-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-5-carboxamide
CID 56557715

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-2,2-dimethylpropanoic acid (CID 119250022) is 3-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-2,2-dimethylpropanoic acid is COc1ccc(-c2nc(C)c(C(=O)NCC(C)(C)C(=O)O)s2)cc1OC.
What is the InChIKey of 3-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-2,2-dimethylpropanoic acid?
The InChIKey is HALNNNOZVZDZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-10-14(15(21)19-9-18(2,3)17(22)23)26-16(20-10)11-6-7-12(24-4)13(8-11)25-5/h6-8H,9H2,1-5H3,(H,19,21)(H,22,23).
What are the key properties of 3-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-2,2-dimethylpropanoic acid?
3-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-2,2-dimethylpropanoic acid has a molecular weight of 378.45 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 119250022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).