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

C18H22N2O5S — CID 75269417

IUPAC2-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylbutanoic acid
SMILESCOc1ccc(-c2nc(C)c(C(=O)NC(C(=O)O)C(C)C)s2)cc1OC
InChIInChI=1S/C18H22N2O5S/c1-9(2)14(18(22)23)20-16(21)15-10(3)19-17(26-15)11-6-7-12(24-4)13(8-11)25-5/h6-9,14H,1-5H3,(H,20,21)(H,22,23)
InChIKeyDIMLWSAXSMBOHD-UHFFFAOYSA-N
MW378.45 g/mol
LogP2.97
Rot. Bonds7

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

2-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 75269417) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is 2-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylbutanoic acid
PubChem CID75269417
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Name2-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylbutanoic acid
SMILESCOc1ccc(-c2nc(C)c(C(=O)NC(C(=O)O)C(C)C)s2)cc1OC
InChIInChI=1S/C18H22N2O5S/c1-9(2)14(18(22)23)20-16(21)15-10(3)19-17(26-15)11-6-7-12(24-4)13(8-11)25-5/h6-9,14H,1-5H3,(H,20,21)(H,22,23)
InChIKeyDIMLWSAXSMBOHD-UHFFFAOYSA-N
XLogP2.97
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 ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,4-dimethoxyphenyl)-4-methyl-N-(1-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide
CID 51231531
N-(1-amino-4-methylpentan-2-yl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride
CID 119587642
N-(3-aminobutyl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 119498037
3-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 119250022
2-(3,4-dimethoxyphenyl)-4-methyl-N-(1,3,5-trimethylpyrazol-4-yl)-1,3-thiazole-5-carboxamide
CID 24655008
2-(3,4-dimethoxyphenyl)-N-[[4-(methoxymethyl)phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55615027
5-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]pentanoic acid
CID 119234990
N-(2,6-difluorophenyl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 134044579
2-(3,4-dimethoxyphenyl)-N'-(2-hydroxybenzoyl)-4-methyl-1,3-thiazole-5-carbohydrazide
CID 27698476
2-(3,4-dimethoxyphenyl)-4-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-5-carboxamide
CID 56557715
ethyl 3-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-(3-methoxyphenyl)propanoate
CID 55880002
2-(3,4-dimethoxyphenyl)-N,4-dimethyl-N-(2-methylpropyl)-1,3-thiazole-5-carboxamide
CID 134058827

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylbutanoic acid (CID 75269417) is 2-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylbutanoic acid is COc1ccc(-c2nc(C)c(C(=O)NC(C(=O)O)C(C)C)s2)cc1OC.
What is the InChIKey of 2-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is DIMLWSAXSMBOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-9(2)14(18(22)23)20-16(21)15-10(3)19-17(26-15)11-6-7-12(24-4)13(8-11)25-5/h6-9,14H,1-5H3,(H,20,21)(H,22,23).
What are the key properties of 2-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylbutanoic acid?
2-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 378.45 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 75269417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).