2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazole-4-carboxylic acid

C22H19FN4O4S2 — CID 87230294

IUPAC2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazole-4-carboxylic acid
SMILESO=C(Nc1nc(C(=O)O)c(Sc2ccccn2)s1)Nc1ccc(F)cc1C(=O)C1CCCC1
InChIInChI=1S/C22H19FN4O4S2/c23-13-8-9-15(14(11-13)18(28)12-5-1-2-6-12)25-21(31)27-22-26-17(19(29)30)20(33-22)32-16-7-3-4-10-24-16/h3-4,7-12H,1-2,5-6H2,(H,29,30)(H2,25,26,27,31)
InChIKeyMCZVDLKHENGRAM-UHFFFAOYSA-N
MW486.55 g/mol
LogP5.54
Rot. Bonds7

About 2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazole-4-carboxylic acid

2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazole-4-carboxylic acid (PubChem CID 87230294) has the molecular formula C22H19FN4O4S2 and a molecular weight of 486.55 g/mol. Its IUPAC name is 2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazole-4-carboxylic acid
PubChem CID87230294
Molecular FormulaC22H19FN4O4S2
Molecular Weight486.55 g/mol
Exact Mass486.08
IUPAC Name2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazole-4-carboxylic acid
SMILESO=C(Nc1nc(C(=O)O)c(Sc2ccccn2)s1)Nc1ccc(F)cc1C(=O)C1CCCC1
InChIInChI=1S/C22H19FN4O4S2/c23-13-8-9-15(14(11-13)18(28)12-5-1-2-6-12)25-21(31)27-22-26-17(19(29)30)20(33-22)32-16-7-3-4-10-24-16/h3-4,7-12H,1-2,5-6H2,(H,29,30)(H2,25,26,27,31)
InChIKeyMCZVDLKHENGRAM-UHFFFAOYSA-N
XLogP5.54
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.55
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazole-4-carboxylic acid (CID 87230294) is 2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazole-4-carboxylic acid is O=C(Nc1nc(C(=O)O)c(Sc2ccccn2)s1)Nc1ccc(F)cc1C(=O)C1CCCC1.
What is the InChIKey of 2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is MCZVDLKHENGRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O4S2/c23-13-8-9-15(14(11-13)18(28)12-5-1-2-6-12)25-21(31)27-22-26-17(19(29)30)20(33-22)32-16-7-3-4-10-24-16/h3-4,7-12H,1-2,5-6H2,(H,29,30)(H2,25,26,27,31).
What are the key properties of 2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazole-4-carboxylic acid?
2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 486.55 g/mol, XLogP of 5.54, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 87230294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).