4-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]oxybenzonitrile

C16H17N3OS — CID 75482879

IUPAC4-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]oxybenzonitrile
SMILESN#Cc1ccc(OC2CCN(Cc3cncs3)CC2)cc1
InChIInChI=1S/C16H17N3OS/c17-9-13-1-3-14(4-2-13)20-15-5-7-19(8-6-15)11-16-10-18-12-21-16/h1-4,10,12,15H,5-8,11H2
InChIKeyORILZYDLMUEVEP-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.06
Rot. Bonds4

About 4-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]oxybenzonitrile

4-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]oxybenzonitrile (PubChem CID 75482879) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 4-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]oxybenzonitrile
PubChem CID75482879
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name4-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]oxybenzonitrile
SMILESN#Cc1ccc(OC2CCN(Cc3cncs3)CC2)cc1
InChIInChI=1S/C16H17N3OS/c17-9-13-1-3-14(4-2-13)20-15-5-7-19(8-6-15)11-16-10-18-12-21-16/h1-4,10,12,15H,5-8,11H2
InChIKeyORILZYDLMUEVEP-UHFFFAOYSA-N
XLogP3.06
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]oxybenzonitrile?
The IUPAC name of 4-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]oxybenzonitrile (CID 75482879) is 4-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 4-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]oxybenzonitrile?
The canonical SMILES for 4-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]oxybenzonitrile is N#Cc1ccc(OC2CCN(Cc3cncs3)CC2)cc1.
What is the InChIKey of 4-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]oxybenzonitrile?
The InChIKey is ORILZYDLMUEVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c17-9-13-1-3-14(4-2-13)20-15-5-7-19(8-6-15)11-16-10-18-12-21-16/h1-4,10,12,15H,5-8,11H2.
What are the key properties of 4-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]oxybenzonitrile?
4-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]oxybenzonitrile has a molecular weight of 299.40 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 75482879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).