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

C21H26FN3O3S2 — CID 87149980

IUPAC3-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
SMILESCc1ccc(N(CC2CCCC2)C(=O)Nc2ncc(SCC(C)C(=O)O)s2)c(F)c1
InChIInChI=1S/C21H26FN3O3S2/c1-13-7-8-17(16(22)9-13)25(11-15-5-3-4-6-15)21(28)24-20-23-10-18(30-20)29-12-14(2)19(26)27/h7-10,14-15H,3-6,11-12H2,1-2H3,(H,26,27)(H,23,24,28)
InChIKeyLPEXUEHFDKASLV-UHFFFAOYSA-N
MW451.59 g/mol
LogP5.63
Rot. Bonds8

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

3-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 87149980) has the molecular formula C21H26FN3O3S2 and a molecular weight of 451.59 g/mol. Its IUPAC name is 3-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
PubChem CID87149980
Molecular FormulaC21H26FN3O3S2
Molecular Weight451.59 g/mol
Exact Mass451.14
IUPAC Name3-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
SMILESCc1ccc(N(CC2CCCC2)C(=O)Nc2ncc(SCC(C)C(=O)O)s2)c(F)c1
InChIInChI=1S/C21H26FN3O3S2/c1-13-7-8-17(16(22)9-13)25(11-15-5-3-4-6-15)21(28)24-20-23-10-18(30-20)29-12-14(2)19(26)27/h7-10,14-15H,3-6,11-12H2,1-2H3,(H,26,27)(H,23,24,28)
InChIKeyLPEXUEHFDKASLV-UHFFFAOYSA-N
XLogP5.63
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.59
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 3-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid (CID 87149980) is 3-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid is Cc1ccc(N(CC2CCCC2)C(=O)Nc2ncc(SCC(C)C(=O)O)s2)c(F)c1.
What is the InChIKey of 3-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is LPEXUEHFDKASLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O3S2/c1-13-7-8-17(16(22)9-13)25(11-15-5-3-4-6-15)21(28)24-20-23-10-18(30-20)29-12-14(2)19(26)27/h7-10,14-15H,3-6,11-12H2,1-2H3,(H,26,27)(H,23,24,28).
What are the key properties of 3-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
3-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 451.59 g/mol, XLogP of 5.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 87149980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).