2-[3-[6-(benzimidazol-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-1-methylcyclohexan-1-amine;hydrochloride

C21H23ClN6O — CID 120840066

About 2-[3-[6-(benzimidazol-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-1-methylcyclohexan-1-amine;hydrochloride

2-[3-[6-(benzimidazol-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-1-methylcyclohexan-1-amine;hydrochloride (PubChem CID 120840066) has the molecular formula C21H23ClN6O and a molecular weight of 410.91 g/mol. Its IUPAC name is 2-[3-[6-(benzimidazol-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-1-methylcyclohexan-1-amine;hydrochloride.

Molecular Properties

• Compound Name: 2-[3-[6-(benzimidazol-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-1-methylcyclohexan-1-amine;hydrochloride
• PubChem CID: 120840066
• Molecular Formula: C21H23ClN6O
• Molecular Weight: 410.91 g/mol
• Exact Mass: 410.16
• IUPAC Name: 2-[3-[6-(benzimidazol-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-1-methylcyclohexan-1-amine;hydrochloride
• SMILES: CC1(N)CCCCC1c1nc(-c2ccc(-n3cnc4ccccc43)nc2)no1.Cl
• InChI: InChI=1S/C21H22N6O.ClH/c1-21(22)11-5-4-6-15(21)20-25-19(26-28-20)14-9-10-18(23-12-14)27-13-24-16-7-2-3-8-17(16)27;/h2-3,7-10,12-13,15H,4-6,11,22H2,1H3;1H
• InChIKey: FMCOJJAYPWQUBE-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 95.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.91
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-(benzimidazol-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-1-methylcyclohexan-1-amine;hydrochloride?

The IUPAC name of 2-[3-[6-(benzimidazol-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-1-methylcyclohexan-1-amine;hydrochloride (CID 120840066) is 2-[3-[6-(benzimidazol-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-1-methylcyclohexan-1-amine;hydrochloride.

What is the SMILES notation for 2-[3-[6-(benzimidazol-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-1-methylcyclohexan-1-amine;hydrochloride?

The canonical SMILES for 2-[3-[6-(benzimidazol-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-1-methylcyclohexan-1-amine;hydrochloride is CC1(N)CCCCC1c1nc(-c2ccc(-n3cnc4ccccc43)nc2)no1.Cl.

What is the InChIKey of 2-[3-[6-(benzimidazol-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-1-methylcyclohexan-1-amine;hydrochloride?

The InChIKey is FMCOJJAYPWQUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O.ClH/c1-21(22)11-5-4-6-15(21)20-25-19(26-28-20)14-9-10-18(23-12-14)27-13-24-16-7-2-3-8-17(16)27;/h2-3,7-10,12-13,15H,4-6,11,22H2,1H3;1H.

What are the key properties of 2-[3-[6-(benzimidazol-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-1-methylcyclohexan-1-amine;hydrochloride?

2-[3-[6-(benzimidazol-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-1-methylcyclohexan-1-amine;hydrochloride has a molecular weight of 410.91 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[6-(benzimidazol-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-1-methylcyclohexan-1-amine;hydrochloride is sourced from PubChem (CID 120840066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).