4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(1-piperidin-4-ylethylamino)benzonitrile;hydrochloride

C16H20ClN5O2 — CID 166746142

IUPAC4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(1-piperidin-4-ylethylamino)benzonitrile;hydrochloride
SMILESCC(Nc1cc(-c2n[nH]c(=O)o2)ccc1C#N)C1CCNCC1.Cl
InChIInChI=1S/C16H19N5O2.ClH/c1-10(11-4-6-18-7-5-11)19-14-8-12(2-3-13(14)9-17)15-20-21-16(22)23-15;/h2-3,8,10-11,18-19H,4-7H2,1H3,(H,21,22);1H
InChIKeyKOGIUCANZGSDEK-UHFFFAOYSA-N
MW349.82 g/mol
LogP2.12
Rot. Bonds4

About 4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(1-piperidin-4-ylethylamino)benzonitrile;hydrochloride

4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(1-piperidin-4-ylethylamino)benzonitrile;hydrochloride (PubChem CID 166746142) has the molecular formula C16H20ClN5O2 and a molecular weight of 349.82 g/mol. Its IUPAC name is 4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(1-piperidin-4-ylethylamino)benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(1-piperidin-4-ylethylamino)benzonitrile;hydrochloride
PubChem CID166746142
Molecular FormulaC16H20ClN5O2
Molecular Weight349.82 g/mol
Exact Mass349.13
IUPAC Name4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(1-piperidin-4-ylethylamino)benzonitrile;hydrochloride
SMILESCC(Nc1cc(-c2n[nH]c(=O)o2)ccc1C#N)C1CCNCC1.Cl
InChIInChI=1S/C16H19N5O2.ClH/c1-10(11-4-6-18-7-5-11)19-14-8-12(2-3-13(14)9-17)15-20-21-16(22)23-15;/h2-3,8,10-11,18-19H,4-7H2,1H3,(H,21,22);1H
InChIKeyKOGIUCANZGSDEK-UHFFFAOYSA-N
XLogP2.12
TPSA106.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(1-piperidin-4-ylethylamino)benzonitrile;hydrochloride?
The IUPAC name of 4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(1-piperidin-4-ylethylamino)benzonitrile;hydrochloride (CID 166746142) is 4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(1-piperidin-4-ylethylamino)benzonitrile;hydrochloride.
What is the SMILES notation for 4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(1-piperidin-4-ylethylamino)benzonitrile;hydrochloride?
The canonical SMILES for 4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(1-piperidin-4-ylethylamino)benzonitrile;hydrochloride is CC(Nc1cc(-c2n[nH]c(=O)o2)ccc1C#N)C1CCNCC1.Cl.
What is the InChIKey of 4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(1-piperidin-4-ylethylamino)benzonitrile;hydrochloride?
The InChIKey is KOGIUCANZGSDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2.ClH/c1-10(11-4-6-18-7-5-11)19-14-8-12(2-3-13(14)9-17)15-20-21-16(22)23-15;/h2-3,8,10-11,18-19H,4-7H2,1H3,(H,21,22);1H.
What are the key properties of 4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(1-piperidin-4-ylethylamino)benzonitrile;hydrochloride?
4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(1-piperidin-4-ylethylamino)benzonitrile;hydrochloride has a molecular weight of 349.82 g/mol, XLogP of 2.12, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(1-piperidin-4-ylethylamino)benzonitrile;hydrochloride is sourced from PubChem (CID 166746142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).