4-[5-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazol-2-yl]benzonitrile

C17H20N4O2 — CID 111487995

IUPAC4-[5-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazol-2-yl]benzonitrile
SMILESCC(O)C1CCN(Cc2nnc(-c3ccc(C#N)cc3)o2)CC1
InChIInChI=1S/C17H20N4O2/c1-12(22)14-6-8-21(9-7-14)11-16-19-20-17(23-16)15-4-2-13(10-18)3-5-15/h2-5,12,14,22H,6-9,11H2,1H3
InChIKeyDRFJARGZYKIUOS-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.20
Rot. Bonds4

About 4-[5-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazol-2-yl]benzonitrile

4-[5-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazol-2-yl]benzonitrile (PubChem CID 111487995) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 4-[5-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazol-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazol-2-yl]benzonitrile
PubChem CID111487995
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name4-[5-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazol-2-yl]benzonitrile
SMILESCC(O)C1CCN(Cc2nnc(-c3ccc(C#N)cc3)o2)CC1
InChIInChI=1S/C17H20N4O2/c1-12(22)14-6-8-21(9-7-14)11-16-19-20-17(23-16)15-4-2-13(10-18)3-5-15/h2-5,12,14,22H,6-9,11H2,1H3
InChIKeyDRFJARGZYKIUOS-UHFFFAOYSA-N
XLogP2.20
TPSA86.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazol-2-yl]benzonitrile?
The IUPAC name of 4-[5-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazol-2-yl]benzonitrile (CID 111487995) is 4-[5-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazol-2-yl]benzonitrile.
What is the SMILES notation for 4-[5-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazol-2-yl]benzonitrile?
The canonical SMILES for 4-[5-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazol-2-yl]benzonitrile is CC(O)C1CCN(Cc2nnc(-c3ccc(C#N)cc3)o2)CC1.
What is the InChIKey of 4-[5-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazol-2-yl]benzonitrile?
The InChIKey is DRFJARGZYKIUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-12(22)14-6-8-21(9-7-14)11-16-19-20-17(23-16)15-4-2-13(10-18)3-5-15/h2-5,12,14,22H,6-9,11H2,1H3.
What are the key properties of 4-[5-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazol-2-yl]benzonitrile?
4-[5-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazol-2-yl]benzonitrile has a molecular weight of 312.37 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazol-2-yl]benzonitrile is sourced from PubChem (CID 111487995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).