2-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazole-4-carboxylic acid

C19H21FN4O5S — CID 4835132

IUPAC2-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazole-4-carboxylic acid
SMILESCCOC(=O)N1CCN(C(=O)CSc2ncc(C(=O)O)n2-c2ccc(F)cc2)CC1
InChIInChI=1S/C19H21FN4O5S/c1-2-29-19(28)23-9-7-22(8-10-23)16(25)12-30-18-21-11-15(17(26)27)24(18)14-5-3-13(20)4-6-14/h3-6,11H,2,7-10,12H2,1H3,(H,26,27)
InChIKeyCCDCMSZUHQSMSE-UHFFFAOYSA-N
MW436.47 g/mol
LogP2.10
Rot. Bonds6

About 2-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazole-4-carboxylic acid

2-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazole-4-carboxylic acid (PubChem CID 4835132) has the molecular formula C19H21FN4O5S and a molecular weight of 436.47 g/mol. Its IUPAC name is 2-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazole-4-carboxylic acid
PubChem CID4835132
Molecular FormulaC19H21FN4O5S
Molecular Weight436.47 g/mol
Exact Mass436.12
IUPAC Name2-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazole-4-carboxylic acid
SMILESCCOC(=O)N1CCN(C(=O)CSc2ncc(C(=O)O)n2-c2ccc(F)cc2)CC1
InChIInChI=1S/C19H21FN4O5S/c1-2-29-19(28)23-9-7-22(8-10-23)16(25)12-30-18-21-11-15(17(26)27)24(18)14-5-3-13(20)4-6-14/h3-6,11H,2,7-10,12H2,1H3,(H,26,27)
InChIKeyCCDCMSZUHQSMSE-UHFFFAOYSA-N
XLogP2.10
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazole-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-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazole-4-carboxylic acid?
The IUPAC name of 2-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazole-4-carboxylic acid (CID 4835132) is 2-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazole-4-carboxylic acid?
The canonical SMILES for 2-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazole-4-carboxylic acid is CCOC(=O)N1CCN(C(=O)CSc2ncc(C(=O)O)n2-c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazole-4-carboxylic acid?
The InChIKey is CCDCMSZUHQSMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O5S/c1-2-29-19(28)23-9-7-22(8-10-23)16(25)12-30-18-21-11-15(17(26)27)24(18)14-5-3-13(20)4-6-14/h3-6,11H,2,7-10,12H2,1H3,(H,26,27).
What are the key properties of 2-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazole-4-carboxylic acid?
2-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazole-4-carboxylic acid has a molecular weight of 436.47 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazole-4-carboxylic acid is sourced from PubChem (CID 4835132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).