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

C24H26N4O2S — CID 122180077

IUPAC4-[3-[4-[hydroxy-pyridin-2-yl-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCN2CCC(C(O)(c3ccccn3)c3nccs3)CC2)cc1
InChIInChI=1S/C24H26N4O2S/c25-18-19-5-7-21(8-6-19)30-16-3-13-28-14-9-20(10-15-28)24(29,23-27-12-17-31-23)22-4-1-2-11-26-22/h1-2,4-8,11-12,17,20,29H,3,9-10,13-16H2
InChIKeyHOWWOQQFNUIEDX-UHFFFAOYSA-N
MW434.57 g/mol
LogP3.83
Rot. Bonds8

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

4-[3-[4-[hydroxy-pyridin-2-yl-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzonitrile (PubChem CID 122180077) has the molecular formula C24H26N4O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is 4-[3-[4-[hydroxy-pyridin-2-yl-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-[hydroxy-pyridin-2-yl-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzonitrile
PubChem CID122180077
Molecular FormulaC24H26N4O2S
Molecular Weight434.57 g/mol
Exact Mass434.18
IUPAC Name4-[3-[4-[hydroxy-pyridin-2-yl-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCN2CCC(C(O)(c3ccccn3)c3nccs3)CC2)cc1
InChIInChI=1S/C24H26N4O2S/c25-18-19-5-7-21(8-6-19)30-16-3-13-28-14-9-20(10-15-28)24(29,23-27-12-17-31-23)22-4-1-2-11-26-22/h1-2,4-8,11-12,17,20,29H,3,9-10,13-16H2
InChIKeyHOWWOQQFNUIEDX-UHFFFAOYSA-N
XLogP3.83
TPSA82.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[hydroxy-pyridin-2-yl-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzonitrile?
The IUPAC name of 4-[3-[4-[hydroxy-pyridin-2-yl-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzonitrile (CID 122180077) is 4-[3-[4-[hydroxy-pyridin-2-yl-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzonitrile.
What is the SMILES notation for 4-[3-[4-[hydroxy-pyridin-2-yl-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzonitrile?
The canonical SMILES for 4-[3-[4-[hydroxy-pyridin-2-yl-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzonitrile is N#Cc1ccc(OCCCN2CCC(C(O)(c3ccccn3)c3nccs3)CC2)cc1.
What is the InChIKey of 4-[3-[4-[hydroxy-pyridin-2-yl-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzonitrile?
The InChIKey is HOWWOQQFNUIEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S/c25-18-19-5-7-21(8-6-19)30-16-3-13-28-14-9-20(10-15-28)24(29,23-27-12-17-31-23)22-4-1-2-11-26-22/h1-2,4-8,11-12,17,20,29H,3,9-10,13-16H2.
What are the key properties of 4-[3-[4-[hydroxy-pyridin-2-yl-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzonitrile?
4-[3-[4-[hydroxy-pyridin-2-yl-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzonitrile has a molecular weight of 434.57 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[hydroxy-pyridin-2-yl-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzonitrile is sourced from PubChem (CID 122180077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).