3-(2-fluorophenyl)-5-oxo-5-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]pentanoic acid

C16H18FN3O3S — CID 91953001

IUPAC3-(2-fluorophenyl)-5-oxo-5-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]pentanoic acid
SMILESCCCc1nnc(NC(=O)CC(CC(=O)O)c2ccccc2F)s1
InChIInChI=1S/C16H18FN3O3S/c1-2-5-14-19-20-16(24-14)18-13(21)8-10(9-15(22)23)11-6-3-4-7-12(11)17/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,22,23)(H,18,20,21)
InChIKeyWCMGVZJAMICLID-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.22
Rot. Bonds8

About 3-(2-fluorophenyl)-5-oxo-5-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]pentanoic acid

3-(2-fluorophenyl)-5-oxo-5-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]pentanoic acid (PubChem CID 91953001) has the molecular formula C16H18FN3O3S and a molecular weight of 351.40 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-5-oxo-5-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]pentanoic acid.

Molecular Properties

Compound Name3-(2-fluorophenyl)-5-oxo-5-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]pentanoic acid
PubChem CID91953001
Molecular FormulaC16H18FN3O3S
Molecular Weight351.40 g/mol
Exact Mass351.11
IUPAC Name3-(2-fluorophenyl)-5-oxo-5-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]pentanoic acid
SMILESCCCc1nnc(NC(=O)CC(CC(=O)O)c2ccccc2F)s1
InChIInChI=1S/C16H18FN3O3S/c1-2-5-14-19-20-16(24-14)18-13(21)8-10(9-15(22)23)11-6-3-4-7-12(11)17/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,22,23)(H,18,20,21)
InChIKeyWCMGVZJAMICLID-UHFFFAOYSA-N
XLogP3.22
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-5-oxo-5-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]pentanoic acid?
The IUPAC name of 3-(2-fluorophenyl)-5-oxo-5-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]pentanoic acid (CID 91953001) is 3-(2-fluorophenyl)-5-oxo-5-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]pentanoic acid.
What is the SMILES notation for 3-(2-fluorophenyl)-5-oxo-5-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]pentanoic acid?
The canonical SMILES for 3-(2-fluorophenyl)-5-oxo-5-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]pentanoic acid is CCCc1nnc(NC(=O)CC(CC(=O)O)c2ccccc2F)s1.
What is the InChIKey of 3-(2-fluorophenyl)-5-oxo-5-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]pentanoic acid?
The InChIKey is WCMGVZJAMICLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O3S/c1-2-5-14-19-20-16(24-14)18-13(21)8-10(9-15(22)23)11-6-3-4-7-12(11)17/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,22,23)(H,18,20,21).
What are the key properties of 3-(2-fluorophenyl)-5-oxo-5-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]pentanoic acid?
3-(2-fluorophenyl)-5-oxo-5-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]pentanoic acid has a molecular weight of 351.40 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-5-oxo-5-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]pentanoic acid is sourced from PubChem (CID 91953001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).