[4-[3-[4-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine;hydrochloride

C22H24ClN5O2 — CID 120955770

IUPAC[4-[3-[4-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine;hydrochloride
SMILESCl.NCC1(c2nc(-c3ccc(Cn4cnc5ccccc54)cc3)no2)CCOCC1
InChIInChI=1S/C22H23N5O2.ClH/c23-14-22(9-11-28-12-10-22)21-25-20(26-29-21)17-7-5-16(6-8-17)13-27-15-24-18-3-1-2-4-19(18)27;/h1-8,15H,9-14,23H2;1H
InChIKeySCZKSOZIRRQVII-UHFFFAOYSA-N
MW425.92 g/mol
LogP3.56
Rot. Bonds5

About [4-[3-[4-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine;hydrochloride

[4-[3-[4-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine;hydrochloride (PubChem CID 120955770) has the molecular formula C22H24ClN5O2 and a molecular weight of 425.92 g/mol. Its IUPAC name is [4-[3-[4-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[4-[3-[4-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine;hydrochloride
PubChem CID120955770
Molecular FormulaC22H24ClN5O2
Molecular Weight425.92 g/mol
Exact Mass425.16
IUPAC Name[4-[3-[4-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine;hydrochloride
SMILESCl.NCC1(c2nc(-c3ccc(Cn4cnc5ccccc54)cc3)no2)CCOCC1
InChIInChI=1S/C22H23N5O2.ClH/c23-14-22(9-11-28-12-10-22)21-25-20(26-29-21)17-7-5-16(6-8-17)13-27-15-24-18-3-1-2-4-19(18)27;/h1-8,15H,9-14,23H2;1H
InChIKeySCZKSOZIRRQVII-UHFFFAOYSA-N
XLogP3.56
TPSA91.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-[3-[4-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine;hydrochloride with MolForge

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Related Compounds

[4-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine
CID 106847445
4-[3-[4-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-chlorophenol
CID 167825009
[4-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)oxan-4-yl]methanamine
CID 115440117
[4-[3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine
CID 115440150
[4-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine;hydrochloride
CID 120955603
4-(benzimidazol-1-ylmethyl)phenol
CID 6498815
[4-[3-(3-ethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine
CID 82732096
3-(benzimidazol-1-ylmethyl)-5-[1-(2-methoxyethyl)cyclopropyl]-1,2,4-oxadiazole
CID 139004051
(2R)-2-[3-[3-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]morpholine;hydrochloride
CID 120840254
[4-[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine
CID 115440184
[1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)cyclohexyl]methanamine
CID 115436480
1-[(3,5-dichlorophenyl)methyl]benzimidazole
CID 150699532

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine;hydrochloride?
The IUPAC name of [4-[3-[4-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine;hydrochloride (CID 120955770) is [4-[3-[4-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine;hydrochloride.
What is the SMILES notation for [4-[3-[4-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine;hydrochloride?
The canonical SMILES for [4-[3-[4-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine;hydrochloride is Cl.NCC1(c2nc(-c3ccc(Cn4cnc5ccccc54)cc3)no2)CCOCC1.
What is the InChIKey of [4-[3-[4-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine;hydrochloride?
The InChIKey is SCZKSOZIRRQVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2.ClH/c23-14-22(9-11-28-12-10-22)21-25-20(26-29-21)17-7-5-16(6-8-17)13-27-15-24-18-3-1-2-4-19(18)27;/h1-8,15H,9-14,23H2;1H.
What are the key properties of [4-[3-[4-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine;hydrochloride?
[4-[3-[4-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine;hydrochloride has a molecular weight of 425.92 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine;hydrochloride is sourced from PubChem (CID 120955770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).