4-[3-[4-[(3-fluorophenyl)-hydroxy-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzonitrile

C25H26FN3O2S — CID 73297281

IUPAC4-[3-[4-[(3-fluorophenyl)-hydroxy-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCN2CCC(C(O)(c3cccc(F)c3)c3nccs3)CC2)cc1
InChIInChI=1S/C25H26FN3O2S/c26-22-4-1-3-21(17-22)25(30,24-28-11-16-32-24)20-9-13-29(14-10-20)12-2-15-31-23-7-5-19(18-27)6-8-23/h1,3-8,11,16-17,20,30H,2,9-10,12-15H2
InChIKeyYAYXNECXQXPQIJ-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.57
Rot. Bonds8

About 4-[3-[4-[(3-fluorophenyl)-hydroxy-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzonitrile

4-[3-[4-[(3-fluorophenyl)-hydroxy-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzonitrile (PubChem CID 73297281) has the molecular formula C25H26FN3O2S and a molecular weight of 451.57 g/mol. Its IUPAC name is 4-[3-[4-[(3-fluorophenyl)-hydroxy-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-[(3-fluorophenyl)-hydroxy-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzonitrile
PubChem CID73297281
Molecular FormulaC25H26FN3O2S
Molecular Weight451.57 g/mol
Exact Mass451.17
IUPAC Name4-[3-[4-[(3-fluorophenyl)-hydroxy-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCN2CCC(C(O)(c3cccc(F)c3)c3nccs3)CC2)cc1
InChIInChI=1S/C25H26FN3O2S/c26-22-4-1-3-21(17-22)25(30,24-28-11-16-32-24)20-9-13-29(14-10-20)12-2-15-31-23-7-5-19(18-27)6-8-23/h1,3-8,11,16-17,20,30H,2,9-10,12-15H2
InChIKeyYAYXNECXQXPQIJ-UHFFFAOYSA-N
XLogP4.57
TPSA69.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(3-fluorophenyl)-hydroxy-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzonitrile?
The IUPAC name of 4-[3-[4-[(3-fluorophenyl)-hydroxy-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzonitrile (CID 73297281) is 4-[3-[4-[(3-fluorophenyl)-hydroxy-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzonitrile.
What is the SMILES notation for 4-[3-[4-[(3-fluorophenyl)-hydroxy-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzonitrile?
The canonical SMILES for 4-[3-[4-[(3-fluorophenyl)-hydroxy-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzonitrile is N#Cc1ccc(OCCCN2CCC(C(O)(c3cccc(F)c3)c3nccs3)CC2)cc1.
What is the InChIKey of 4-[3-[4-[(3-fluorophenyl)-hydroxy-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzonitrile?
The InChIKey is YAYXNECXQXPQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O2S/c26-22-4-1-3-21(17-22)25(30,24-28-11-16-32-24)20-9-13-29(14-10-20)12-2-15-31-23-7-5-19(18-27)6-8-23/h1,3-8,11,16-17,20,30H,2,9-10,12-15H2.
What are the key properties of 4-[3-[4-[(3-fluorophenyl)-hydroxy-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzonitrile?
4-[3-[4-[(3-fluorophenyl)-hydroxy-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzonitrile has a molecular weight of 451.57 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[(3-fluorophenyl)-hydroxy-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzonitrile is sourced from PubChem (CID 73297281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).