3-[(2-fluoro-4-methylphenyl)methoxy]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxylic acid

C20H23FN4O5S — CID 18550555

IUPAC3-[(2-fluoro-4-methylphenyl)methoxy]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
SMILESCc1ccc(COc2nsc(NC(=O)NCCCN3CCCC3=O)c2C(=O)O)c(F)c1
InChIInChI=1S/C20H23FN4O5S/c1-12-5-6-13(14(21)10-12)11-30-17-16(19(27)28)18(31-24-17)23-20(29)22-7-3-9-25-8-2-4-15(25)26/h5-6,10H,2-4,7-9,11H2,1H3,(H,27,28)(H2,22,23,29)
InChIKeyJJAMPFYWVJFOME-UHFFFAOYSA-N
MW450.49 g/mol
LogP3.00
Rot. Bonds9

About 3-[(2-fluoro-4-methylphenyl)methoxy]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxylic acid

3-[(2-fluoro-4-methylphenyl)methoxy]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxylic acid (PubChem CID 18550555) has the molecular formula C20H23FN4O5S and a molecular weight of 450.49 g/mol. Its IUPAC name is 3-[(2-fluoro-4-methylphenyl)methoxy]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(2-fluoro-4-methylphenyl)methoxy]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
PubChem CID18550555
Molecular FormulaC20H23FN4O5S
Molecular Weight450.49 g/mol
Exact Mass450.14
IUPAC Name3-[(2-fluoro-4-methylphenyl)methoxy]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
SMILESCc1ccc(COc2nsc(NC(=O)NCCCN3CCCC3=O)c2C(=O)O)c(F)c1
InChIInChI=1S/C20H23FN4O5S/c1-12-5-6-13(14(21)10-12)11-30-17-16(19(27)28)18(31-24-17)23-20(29)22-7-3-9-25-8-2-4-15(25)26/h5-6,10H,2-4,7-9,11H2,1H3,(H,27,28)(H2,22,23,29)
InChIKeyJJAMPFYWVJFOME-UHFFFAOYSA-N
XLogP3.00
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(2-fluoro-4-methylphenyl)methoxy]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2-fluoro-4-methoxyphenyl)methoxy]-5-(3-morpholin-4-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
CID 18549827
3-[(4-bromo-2-fluorophenyl)methoxy]-5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550029
3-[(5-chloro-2-fluoro-4-methylphenyl)methoxy]-5-[4-(4-methylpiperazin-1-yl)butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550471
3-[(2,4-difluorophenyl)methoxy]-5-[6-(dimethylamino)hexylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550146
5-[7-[4-(2-hydroxyethyl)piperazin-1-yl]heptylcarbamoylamino]-3-[(2,4,5-trifluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid
CID 18550509
5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(2-fluoro-4-methoxyphenyl)methoxy]-1,2-thiazole-4-carboxylic acid
CID 18550491
3-[(4-chloro-2,5-difluorophenyl)methoxy]-5-[6-(4-methylpiperazin-1-yl)hexylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550624
3-[(2-fluoro-4-methoxyphenyl)methoxy]-5-[3-(4-methylpiperazin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxamide
CID 54230900
3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[4-[2-(methoxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18549910
5-[4-(3-hydroxypyrrolidin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid
CID 18549918
3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[5-(4-methylpiperazin-1-yl)pentylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18549885
5-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid
CID 18550079

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-4-methylphenyl)methoxy]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-[(2-fluoro-4-methylphenyl)methoxy]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxylic acid (CID 18550555) is 3-[(2-fluoro-4-methylphenyl)methoxy]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-[(2-fluoro-4-methylphenyl)methoxy]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-[(2-fluoro-4-methylphenyl)methoxy]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxylic acid is Cc1ccc(COc2nsc(NC(=O)NCCCN3CCCC3=O)c2C(=O)O)c(F)c1.
What is the InChIKey of 3-[(2-fluoro-4-methylphenyl)methoxy]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxylic acid?
The InChIKey is JJAMPFYWVJFOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O5S/c1-12-5-6-13(14(21)10-12)11-30-17-16(19(27)28)18(31-24-17)23-20(29)22-7-3-9-25-8-2-4-15(25)26/h5-6,10H,2-4,7-9,11H2,1H3,(H,27,28)(H2,22,23,29).
What are the key properties of 3-[(2-fluoro-4-methylphenyl)methoxy]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxylic acid?
3-[(2-fluoro-4-methylphenyl)methoxy]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxylic acid has a molecular weight of 450.49 g/mol, XLogP of 3.00, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-4-methylphenyl)methoxy]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 18550555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).