(1S)-2-(1-benzylimidazol-4-yl)-1-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride

C18H22ClN5O2 — CID 120893798

IUPAC(1S)-2-(1-benzylimidazol-4-yl)-1-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride
SMILESCl.N[C@@H](Cc1cn(Cc2ccccc2)cn1)c1nc(C2CCCO2)no1
InChIInChI=1S/C18H21N5O2.ClH/c19-15(18-21-17(22-25-18)16-7-4-8-24-16)9-14-11-23(12-20-14)10-13-5-2-1-3-6-13;/h1-3,5-6,11-12,15-16H,4,7-10,19H2;1H/t15-,16?;/m0./s1
InChIKeyRYKYMDQQAJJWJF-VPVGQWTESA-N
MW375.86 g/mol
LogP2.83
Rot. Bonds6

About (1S)-2-(1-benzylimidazol-4-yl)-1-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride

(1S)-2-(1-benzylimidazol-4-yl)-1-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride (PubChem CID 120893798) has the molecular formula C18H22ClN5O2 and a molecular weight of 375.86 g/mol. Its IUPAC name is (1S)-2-(1-benzylimidazol-4-yl)-1-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride.

Molecular Properties

Compound Name(1S)-2-(1-benzylimidazol-4-yl)-1-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride
PubChem CID120893798
Molecular FormulaC18H22ClN5O2
Molecular Weight375.86 g/mol
Exact Mass375.15
IUPAC Name(1S)-2-(1-benzylimidazol-4-yl)-1-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride
SMILESCl.N[C@@H](Cc1cn(Cc2ccccc2)cn1)c1nc(C2CCCO2)no1
InChIInChI=1S/C18H21N5O2.ClH/c19-15(18-21-17(22-25-18)16-7-4-8-24-16)9-14-11-23(12-20-14)10-13-5-2-1-3-6-13;/h1-3,5-6,11-12,15-16H,4,7-10,19H2;1H/t15-,16?;/m0./s1
InChIKeyRYKYMDQQAJJWJF-VPVGQWTESA-N
XLogP2.83
TPSA91.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-ethyl-N-(oxolan-2-ylmethyl)propanamide
CID 119750560
1-[3-(4-methylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 79071714
(2R)-2-amino-2-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 104915770
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[1-(oxolan-2-yl)ethyl]propanamide;dihydrochloride
CID 119728584
(1S)-1-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 103832338
3-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride
CID 120893845
(1S)-1-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 104902129
(1R)-3-methylsulfanyl-1-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104909472
1-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 107925222
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-methyl-N-(oxolan-3-ylmethyl)propanamide;dihydrochloride
CID 119814556
(1S)-2-phenyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 2512349
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4-phenylpiperidin-1-yl)propan-1-one
CID 119703068

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(1-benzylimidazol-4-yl)-1-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride?
The IUPAC name of (1S)-2-(1-benzylimidazol-4-yl)-1-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride (CID 120893798) is (1S)-2-(1-benzylimidazol-4-yl)-1-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride.
What is the SMILES notation for (1S)-2-(1-benzylimidazol-4-yl)-1-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride?
The canonical SMILES for (1S)-2-(1-benzylimidazol-4-yl)-1-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride is Cl.N[C@@H](Cc1cn(Cc2ccccc2)cn1)c1nc(C2CCCO2)no1.
What is the InChIKey of (1S)-2-(1-benzylimidazol-4-yl)-1-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride?
The InChIKey is RYKYMDQQAJJWJF-VPVGQWTESA-N. The full InChI is InChI=1S/C18H21N5O2.ClH/c19-15(18-21-17(22-25-18)16-7-4-8-24-16)9-14-11-23(12-20-14)10-13-5-2-1-3-6-13;/h1-3,5-6,11-12,15-16H,4,7-10,19H2;1H/t15-,16?;/m0./s1.
What are the key properties of (1S)-2-(1-benzylimidazol-4-yl)-1-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride?
(1S)-2-(1-benzylimidazol-4-yl)-1-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride has a molecular weight of 375.86 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(1-benzylimidazol-4-yl)-1-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride is sourced from PubChem (CID 120893798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).