3-(4-fluorophenyl)-3-[1-(thiadiazol-4-ylmethyl)piperidin-4-yl]propanoic acid

C17H20FN3O2S — CID 167745127

IUPAC3-(4-fluorophenyl)-3-[1-(thiadiazol-4-ylmethyl)piperidin-4-yl]propanoic acid
SMILESO=C(O)CC(c1ccc(F)cc1)C1CCN(Cc2csnn2)CC1
InChIInChI=1S/C17H20FN3O2S/c18-14-3-1-12(2-4-14)16(9-17(22)23)13-5-7-21(8-6-13)10-15-11-24-20-19-15/h1-4,11,13,16H,5-10H2,(H,22,23)
InChIKeyYKARJIZWZOXEOL-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.15
Rot. Bonds6

About 3-(4-fluorophenyl)-3-[1-(thiadiazol-4-ylmethyl)piperidin-4-yl]propanoic acid

3-(4-fluorophenyl)-3-[1-(thiadiazol-4-ylmethyl)piperidin-4-yl]propanoic acid (PubChem CID 167745127) has the molecular formula C17H20FN3O2S and a molecular weight of 349.43 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-[1-(thiadiazol-4-ylmethyl)piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-[1-(thiadiazol-4-ylmethyl)piperidin-4-yl]propanoic acid
PubChem CID167745127
Molecular FormulaC17H20FN3O2S
Molecular Weight349.43 g/mol
Exact Mass349.13
IUPAC Name3-(4-fluorophenyl)-3-[1-(thiadiazol-4-ylmethyl)piperidin-4-yl]propanoic acid
SMILESO=C(O)CC(c1ccc(F)cc1)C1CCN(Cc2csnn2)CC1
InChIInChI=1S/C17H20FN3O2S/c18-14-3-1-12(2-4-14)16(9-17(22)23)13-5-7-21(8-6-13)10-15-11-24-20-19-15/h1-4,11,13,16H,5-10H2,(H,22,23)
InChIKeyYKARJIZWZOXEOL-UHFFFAOYSA-N
XLogP3.15
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3-[1-(thiadiazol-4-ylmethyl)piperidin-4-yl]propanoic acid?
The IUPAC name of 3-(4-fluorophenyl)-3-[1-(thiadiazol-4-ylmethyl)piperidin-4-yl]propanoic acid (CID 167745127) is 3-(4-fluorophenyl)-3-[1-(thiadiazol-4-ylmethyl)piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-3-[1-(thiadiazol-4-ylmethyl)piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-(4-fluorophenyl)-3-[1-(thiadiazol-4-ylmethyl)piperidin-4-yl]propanoic acid is O=C(O)CC(c1ccc(F)cc1)C1CCN(Cc2csnn2)CC1.
What is the InChIKey of 3-(4-fluorophenyl)-3-[1-(thiadiazol-4-ylmethyl)piperidin-4-yl]propanoic acid?
The InChIKey is YKARJIZWZOXEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2S/c18-14-3-1-12(2-4-14)16(9-17(22)23)13-5-7-21(8-6-13)10-15-11-24-20-19-15/h1-4,11,13,16H,5-10H2,(H,22,23).
What are the key properties of 3-(4-fluorophenyl)-3-[1-(thiadiazol-4-ylmethyl)piperidin-4-yl]propanoic acid?
3-(4-fluorophenyl)-3-[1-(thiadiazol-4-ylmethyl)piperidin-4-yl]propanoic acid has a molecular weight of 349.43 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3-[1-(thiadiazol-4-ylmethyl)piperidin-4-yl]propanoic acid is sourced from PubChem (CID 167745127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).