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

C20H24FN3O3S2 — CID 25012091

IUPAC2-[[2-[[cyclopentylmethyl-(3-fluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1cnc(NC(=O)N(CC2CCCC2)c2cccc(F)c2)s1)C(=O)O
InChIInChI=1S/C20H24FN3O3S2/c1-20(2,17(25)26)29-16-11-22-18(28-16)23-19(27)24(12-13-6-3-4-7-13)15-9-5-8-14(21)10-15/h5,8-11,13H,3-4,6-7,12H2,1-2H3,(H,25,26)(H,22,23,27)
InChIKeyLHQSQEDJSRYLJI-UHFFFAOYSA-N
MW437.56 g/mol
LogP5.47
Rot. Bonds7

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

2-[[2-[[cyclopentylmethyl-(3-fluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 25012091) has the molecular formula C20H24FN3O3S2 and a molecular weight of 437.56 g/mol. Its IUPAC name is 2-[[2-[[cyclopentylmethyl-(3-fluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[[cyclopentylmethyl-(3-fluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
PubChem CID25012091
Molecular FormulaC20H24FN3O3S2
Molecular Weight437.56 g/mol
Exact Mass437.12
IUPAC Name2-[[2-[[cyclopentylmethyl-(3-fluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1cnc(NC(=O)N(CC2CCCC2)c2cccc(F)c2)s1)C(=O)O
InChIInChI=1S/C20H24FN3O3S2/c1-20(2,17(25)26)29-16-11-22-18(28-16)23-19(27)24(12-13-6-3-4-7-13)15-9-5-8-14(21)10-15/h5,8-11,13H,3-4,6-7,12H2,1-2H3,(H,25,26)(H,22,23,27)
InChIKeyLHQSQEDJSRYLJI-UHFFFAOYSA-N
XLogP5.47
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.56
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[cyclopentylmethyl-(3-fluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[2-[[cyclopentylmethyl-(3-fluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid (CID 25012091) is 2-[[2-[[cyclopentylmethyl-(3-fluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-[[cyclopentylmethyl-(3-fluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-[[cyclopentylmethyl-(3-fluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid is CC(C)(Sc1cnc(NC(=O)N(CC2CCCC2)c2cccc(F)c2)s1)C(=O)O.
What is the InChIKey of 2-[[2-[[cyclopentylmethyl-(3-fluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is LHQSQEDJSRYLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O3S2/c1-20(2,17(25)26)29-16-11-22-18(28-16)23-19(27)24(12-13-6-3-4-7-13)15-9-5-8-14(21)10-15/h5,8-11,13H,3-4,6-7,12H2,1-2H3,(H,25,26)(H,22,23,27).
What are the key properties of 2-[[2-[[cyclopentylmethyl-(3-fluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
2-[[2-[[cyclopentylmethyl-(3-fluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 437.56 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[cyclopentylmethyl-(3-fluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 25012091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).