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

C21H24F3N3O3S2 — CID 25012257

IUPAC2-[[2-[[cyclopentylmethyl-[2-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1cnc(NC(=O)N(CC2CCCC2)c2ccccc2C(F)(F)F)s1)C(=O)O
InChIInChI=1S/C21H24F3N3O3S2/c1-20(2,17(28)29)32-16-11-25-18(31-16)26-19(30)27(12-13-7-3-4-8-13)15-10-6-5-9-14(15)21(22,23)24/h5-6,9-11,13H,3-4,7-8,12H2,1-2H3,(H,28,29)(H,25,26,30)
InChIKeyJYNDOISDHUJBHF-UHFFFAOYSA-N
MW487.57 g/mol
LogP6.35
Rot. Bonds7

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

2-[[2-[[cyclopentylmethyl-[2-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 25012257) has the molecular formula C21H24F3N3O3S2 and a molecular weight of 487.57 g/mol. Its IUPAC name is 2-[[2-[[cyclopentylmethyl-[2-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[[cyclopentylmethyl-[2-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
PubChem CID25012257
Molecular FormulaC21H24F3N3O3S2
Molecular Weight487.57 g/mol
Exact Mass487.12
IUPAC Name2-[[2-[[cyclopentylmethyl-[2-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1cnc(NC(=O)N(CC2CCCC2)c2ccccc2C(F)(F)F)s1)C(=O)O
InChIInChI=1S/C21H24F3N3O3S2/c1-20(2,17(28)29)32-16-11-25-18(31-16)26-19(30)27(12-13-7-3-4-8-13)15-10-6-5-9-14(15)21(22,23)24/h5-6,9-11,13H,3-4,7-8,12H2,1-2H3,(H,28,29)(H,25,26,30)
InChIKeyJYNDOISDHUJBHF-UHFFFAOYSA-N
XLogP6.35
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.57
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[cyclopentylmethyl-[2-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[2-[[cyclopentylmethyl-[2-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid (CID 25012257) is 2-[[2-[[cyclopentylmethyl-[2-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-[[cyclopentylmethyl-[2-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-[[cyclopentylmethyl-[2-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid is CC(C)(Sc1cnc(NC(=O)N(CC2CCCC2)c2ccccc2C(F)(F)F)s1)C(=O)O.
What is the InChIKey of 2-[[2-[[cyclopentylmethyl-[2-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is JYNDOISDHUJBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O3S2/c1-20(2,17(28)29)32-16-11-25-18(31-16)26-19(30)27(12-13-7-3-4-8-13)15-10-6-5-9-14(15)21(22,23)24/h5-6,9-11,13H,3-4,7-8,12H2,1-2H3,(H,28,29)(H,25,26,30).
What are the key properties of 2-[[2-[[cyclopentylmethyl-[2-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
2-[[2-[[cyclopentylmethyl-[2-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 487.57 g/mol, XLogP of 6.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[cyclopentylmethyl-[2-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 25012257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).