3-[[2-[[(4-bromo-2-fluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid

C20H23BrFN3O3S2 — CID 87150004

IUPAC3-[[2-[[(4-bromo-2-fluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(CSc1cnc(NC(=O)N(CC2CCCC2)c2ccc(Br)cc2F)s1)C(=O)O
InChIInChI=1S/C20H23BrFN3O3S2/c1-12(18(26)27)11-29-17-9-23-19(30-17)24-20(28)25(10-13-4-2-3-5-13)16-7-6-14(21)8-15(16)22/h6-9,12-13H,2-5,10-11H2,1H3,(H,26,27)(H,23,24,28)
InChIKeyGRZQZYDXUQGOHM-UHFFFAOYSA-N
MW516.46 g/mol
LogP6.09
Rot. Bonds8

About 3-[[2-[[(4-bromo-2-fluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid

3-[[2-[[(4-bromo-2-fluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 87150004) has the molecular formula C20H23BrFN3O3S2 and a molecular weight of 516.46 g/mol. Its IUPAC name is 3-[[2-[[(4-bromo-2-fluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2-[[(4-bromo-2-fluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
PubChem CID87150004
Molecular FormulaC20H23BrFN3O3S2
Molecular Weight516.46 g/mol
Exact Mass515.03
IUPAC Name3-[[2-[[(4-bromo-2-fluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(CSc1cnc(NC(=O)N(CC2CCCC2)c2ccc(Br)cc2F)s1)C(=O)O
InChIInChI=1S/C20H23BrFN3O3S2/c1-12(18(26)27)11-29-17-9-23-19(30-17)24-20(28)25(10-13-4-2-3-5-13)16-7-6-14(21)8-15(16)22/h6-9,12-13H,2-5,10-11H2,1H3,(H,26,27)(H,23,24,28)
InChIKeyGRZQZYDXUQGOHM-UHFFFAOYSA-N
XLogP6.09
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.46
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[2-[[(4-bromo-2-fluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic 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 3-[[2-[[(4-bromo-2-fluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 3-[[2-[[(4-bromo-2-fluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid (CID 87150004) is 3-[[2-[[(4-bromo-2-fluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2-[[(4-bromo-2-fluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[[2-[[(4-bromo-2-fluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid is CC(CSc1cnc(NC(=O)N(CC2CCCC2)c2ccc(Br)cc2F)s1)C(=O)O.
What is the InChIKey of 3-[[2-[[(4-bromo-2-fluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is GRZQZYDXUQGOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrFN3O3S2/c1-12(18(26)27)11-29-17-9-23-19(30-17)24-20(28)25(10-13-4-2-3-5-13)16-7-6-14(21)8-15(16)22/h6-9,12-13H,2-5,10-11H2,1H3,(H,26,27)(H,23,24,28).
What are the key properties of 3-[[2-[[(4-bromo-2-fluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
3-[[2-[[(4-bromo-2-fluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 516.46 g/mol, XLogP of 6.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[(4-bromo-2-fluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 87150004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).