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

C21H23BrF3N3O4S2 — CID 87149939

IUPAC3-[[2-[[[4-bromo-3-(trifluoromethoxy)phenyl]-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(CSc1cnc(NC(=O)N(CC2CCCC2)c2ccc(Br)c(OC(F)(F)F)c2)s1)C(=O)O
InChIInChI=1S/C21H23BrF3N3O4S2/c1-12(18(29)30)11-33-17-9-26-19(34-17)27-20(31)28(10-13-4-2-3-5-13)14-6-7-15(22)16(8-14)32-21(23,24)25/h6-9,12-13H,2-5,10-11H2,1H3,(H,29,30)(H,26,27,31)
InChIKeyNRUFMCJSEGWUOB-UHFFFAOYSA-N
MW582.46 g/mol
LogP6.85
Rot. Bonds9

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

3-[[2-[[[4-bromo-3-(trifluoromethoxy)phenyl]-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 87149939) has the molecular formula C21H23BrF3N3O4S2 and a molecular weight of 582.46 g/mol. Its IUPAC name is 3-[[2-[[[4-bromo-3-(trifluoromethoxy)phenyl]-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2-[[[4-bromo-3-(trifluoromethoxy)phenyl]-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
PubChem CID87149939
Molecular FormulaC21H23BrF3N3O4S2
Molecular Weight582.46 g/mol
Exact Mass581.03
IUPAC Name3-[[2-[[[4-bromo-3-(trifluoromethoxy)phenyl]-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(CSc1cnc(NC(=O)N(CC2CCCC2)c2ccc(Br)c(OC(F)(F)F)c2)s1)C(=O)O
InChIInChI=1S/C21H23BrF3N3O4S2/c1-12(18(29)30)11-33-17-9-26-19(34-17)27-20(31)28(10-13-4-2-3-5-13)14-6-7-15(22)16(8-14)32-21(23,24)25/h6-9,12-13H,2-5,10-11H2,1H3,(H,29,30)(H,26,27,31)
InChIKeyNRUFMCJSEGWUOB-UHFFFAOYSA-N
XLogP6.85
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.46
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[2-[[(4-bromo-2-fluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
CID 87150004
3-[[2-[[cyclopentylmethyl-(3-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
CID 87150353
2-[[2-[[(4-bromo-3-fluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 25013870
3-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
CID 87149980
3-[[2-[[cyclopentylmethyl-(4-morpholin-4-ylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
CID 87149789
3-[[2-[[(3-acetamido-2,4-difluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
CID 87150014
2-[[2-[[1,3-benzothiazol-6-yl(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
CID 25014429
3-[[2-[[cyclopentylmethyl(1H-indazol-5-yl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid
CID 25013051
3-[[2-[[cyclopentylmethyl-[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid
CID 59145089
3-[[2-[[(2-chlorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid
CID 59145097
2-[[2-[[cyclopentylmethyl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
CID 25012090
3-[[2-[[[4-chloro-2-(trifluoromethyl)phenyl]-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid
CID 59145096

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[[4-bromo-3-(trifluoromethoxy)phenyl]-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 3-[[2-[[[4-bromo-3-(trifluoromethoxy)phenyl]-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid (CID 87149939) is 3-[[2-[[[4-bromo-3-(trifluoromethoxy)phenyl]-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2-[[[4-bromo-3-(trifluoromethoxy)phenyl]-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[[2-[[[4-bromo-3-(trifluoromethoxy)phenyl]-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid is CC(CSc1cnc(NC(=O)N(CC2CCCC2)c2ccc(Br)c(OC(F)(F)F)c2)s1)C(=O)O.
What is the InChIKey of 3-[[2-[[[4-bromo-3-(trifluoromethoxy)phenyl]-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is NRUFMCJSEGWUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrF3N3O4S2/c1-12(18(29)30)11-33-17-9-26-19(34-17)27-20(31)28(10-13-4-2-3-5-13)14-6-7-15(22)16(8-14)32-21(23,24)25/h6-9,12-13H,2-5,10-11H2,1H3,(H,29,30)(H,26,27,31).
What are the key properties of 3-[[2-[[[4-bromo-3-(trifluoromethoxy)phenyl]-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
3-[[2-[[[4-bromo-3-(trifluoromethoxy)phenyl]-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 582.46 g/mol, XLogP of 6.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[[4-bromo-3-(trifluoromethoxy)phenyl]-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 87149939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).