3-(3-fluorophenyl)-5-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-5-oxopentanoic acid

C17H20FN3O3S — CID 91953039

IUPAC3-(3-fluorophenyl)-5-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-5-oxopentanoic acid
SMILESCC(C)Cc1nnc(NC(=O)CC(CC(=O)O)c2cccc(F)c2)s1
InChIInChI=1S/C17H20FN3O3S/c1-10(2)6-15-20-21-17(25-15)19-14(22)8-12(9-16(23)24)11-4-3-5-13(18)7-11/h3-5,7,10,12H,6,8-9H2,1-2H3,(H,23,24)(H,19,21,22)
InChIKeyTVQDTMPEZPIYJS-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.46
Rot. Bonds8

About 3-(3-fluorophenyl)-5-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-5-oxopentanoic acid

3-(3-fluorophenyl)-5-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-5-oxopentanoic acid (PubChem CID 91953039) has the molecular formula C17H20FN3O3S and a molecular weight of 365.43 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-5-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name3-(3-fluorophenyl)-5-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-5-oxopentanoic acid
PubChem CID91953039
Molecular FormulaC17H20FN3O3S
Molecular Weight365.43 g/mol
Exact Mass365.12
IUPAC Name3-(3-fluorophenyl)-5-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-5-oxopentanoic acid
SMILESCC(C)Cc1nnc(NC(=O)CC(CC(=O)O)c2cccc(F)c2)s1
InChIInChI=1S/C17H20FN3O3S/c1-10(2)6-15-20-21-17(25-15)19-14(22)8-12(9-16(23)24)11-4-3-5-13(18)7-11/h3-5,7,10,12H,6,8-9H2,1-2H3,(H,23,24)(H,19,21,22)
InChIKeyTVQDTMPEZPIYJS-UHFFFAOYSA-N
XLogP3.46
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-5-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 3-(3-fluorophenyl)-5-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-5-oxopentanoic acid (CID 91953039) is 3-(3-fluorophenyl)-5-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 3-(3-fluorophenyl)-5-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 3-(3-fluorophenyl)-5-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-5-oxopentanoic acid is CC(C)Cc1nnc(NC(=O)CC(CC(=O)O)c2cccc(F)c2)s1.
What is the InChIKey of 3-(3-fluorophenyl)-5-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is TVQDTMPEZPIYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O3S/c1-10(2)6-15-20-21-17(25-15)19-14(22)8-12(9-16(23)24)11-4-3-5-13(18)7-11/h3-5,7,10,12H,6,8-9H2,1-2H3,(H,23,24)(H,19,21,22).
What are the key properties of 3-(3-fluorophenyl)-5-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-5-oxopentanoic acid?
3-(3-fluorophenyl)-5-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 365.43 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-5-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 91953039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).