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

C18H22N2O5S — CID 119234990

IUPAC5-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]pentanoic acid
SMILESCOc1ccc(-c2nc(C)c(C(=O)NCCCCC(=O)O)s2)cc1OC
InChIInChI=1S/C18H22N2O5S/c1-11-16(17(23)19-9-5-4-6-15(21)22)26-18(20-11)12-7-8-13(24-2)14(10-12)25-3/h7-8,10H,4-6,9H2,1-3H3,(H,19,23)(H,21,22)
InChIKeyNXUUZJSBQVKMQD-UHFFFAOYSA-N
MW378.45 g/mol
LogP3.12
Rot. Bonds9

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

5-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]pentanoic acid (PubChem CID 119234990) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is 5-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]pentanoic acid
PubChem CID119234990
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Name5-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]pentanoic acid
SMILESCOc1ccc(-c2nc(C)c(C(=O)NCCCCC(=O)O)s2)cc1OC
InChIInChI=1S/C18H22N2O5S/c1-11-16(17(23)19-9-5-4-6-15(21)22)26-18(20-11)12-7-8-13(24-2)14(10-12)25-3/h7-8,10H,4-6,9H2,1-3H3,(H,19,23)(H,21,22)
InChIKeyNXUUZJSBQVKMQD-UHFFFAOYSA-N
XLogP3.12
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[2-(N-methylanilino)ethyl]-1,3-thiazole-5-carboxamide
CID 24655097
2-(3,4-dimethoxyphenyl)-4-methyl-N-[2-oxo-2-(propylamino)ethyl]-1,3-thiazole-5-carboxamide
CID 9092442
2-(3,4-dimethoxyphenyl)-4-methyl-N-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxamide
CID 36842250
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-pyrrolidin-3-ylethyl)-1,3-thiazole-5-carboxamide
CID 119536560
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)-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 5-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]pentanoic acid?
The IUPAC name of 5-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]pentanoic acid (CID 119234990) is 5-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]pentanoic acid.
What is the SMILES notation for 5-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]pentanoic acid?
The canonical SMILES for 5-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]pentanoic acid is COc1ccc(-c2nc(C)c(C(=O)NCCCCC(=O)O)s2)cc1OC.
What is the InChIKey of 5-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]pentanoic acid?
The InChIKey is NXUUZJSBQVKMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-11-16(17(23)19-9-5-4-6-15(21)22)26-18(20-11)12-7-8-13(24-2)14(10-12)25-3/h7-8,10H,4-6,9H2,1-3H3,(H,19,23)(H,21,22).
What are the key properties of 5-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]pentanoic acid?
5-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]pentanoic acid has a molecular weight of 378.45 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 119234990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).