[1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylpiperidin-3-yl]methanol

C16H20FN3OS — CID 75504391

IUPAC[1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylpiperidin-3-yl]methanol
SMILESCC1(CO)CCCN(c2nnc(Cc3ccc(F)cc3)s2)C1
InChIInChI=1S/C16H20FN3OS/c1-16(11-21)7-2-8-20(10-16)15-19-18-14(22-15)9-12-3-5-13(17)6-4-12/h3-6,21H,2,7-11H2,1H3
InChIKeyJRALVXSAQCSLFJ-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.87
Rot. Bonds4

About [1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylpiperidin-3-yl]methanol

[1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylpiperidin-3-yl]methanol (PubChem CID 75504391) has the molecular formula C16H20FN3OS and a molecular weight of 321.42 g/mol. Its IUPAC name is [1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylpiperidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylpiperidin-3-yl]methanol
PubChem CID75504391
Molecular FormulaC16H20FN3OS
Molecular Weight321.42 g/mol
Exact Mass321.13
IUPAC Name[1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylpiperidin-3-yl]methanol
SMILESCC1(CO)CCCN(c2nnc(Cc3ccc(F)cc3)s2)C1
InChIInChI=1S/C16H20FN3OS/c1-16(11-21)7-2-8-20(10-16)15-19-18-14(22-15)9-12-3-5-13(17)6-4-12/h3-6,21H,2,7-11H2,1H3
InChIKeyJRALVXSAQCSLFJ-UHFFFAOYSA-N
XLogP2.87
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylpiperidin-3-yl]methanol?
The IUPAC name of [1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylpiperidin-3-yl]methanol (CID 75504391) is [1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylpiperidin-3-yl]methanol.
What is the SMILES notation for [1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylpiperidin-3-yl]methanol?
The canonical SMILES for [1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylpiperidin-3-yl]methanol is CC1(CO)CCCN(c2nnc(Cc3ccc(F)cc3)s2)C1.
What is the InChIKey of [1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylpiperidin-3-yl]methanol?
The InChIKey is JRALVXSAQCSLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3OS/c1-16(11-21)7-2-8-20(10-16)15-19-18-14(22-15)9-12-3-5-13(17)6-4-12/h3-6,21H,2,7-11H2,1H3.
What are the key properties of [1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylpiperidin-3-yl]methanol?
[1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylpiperidin-3-yl]methanol has a molecular weight of 321.42 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylpiperidin-3-yl]methanol is sourced from PubChem (CID 75504391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).