2-propan-2-yloxy-5-[3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazol-5-yl]aniline

C20H22N4O2 — CID 89171413

IUPAC2-propan-2-yloxy-5-[3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CCNC4)no2)cc1N
InChIInChI=1S/C20H22N4O2/c1-12(2)25-18-7-6-13(10-17(18)21)20-23-19(24-26-20)16-5-3-4-14-11-22-9-8-15(14)16/h3-7,10,12,22H,8-9,11,21H2,1-2H3
InChIKeyGHPLHWZNNLNSNW-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.42
Rot. Bonds4

About 2-propan-2-yloxy-5-[3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazol-5-yl]aniline

2-propan-2-yloxy-5-[3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 89171413) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-propan-2-yloxy-5-[3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2-propan-2-yloxy-5-[3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID89171413
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name2-propan-2-yloxy-5-[3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CCNC4)no2)cc1N
InChIInChI=1S/C20H22N4O2/c1-12(2)25-18-7-6-13(10-17(18)21)20-23-19(24-26-20)16-5-3-4-14-11-22-9-8-15(14)16/h3-7,10,12,22H,8-9,11,21H2,1-2H3
InChIKeyGHPLHWZNNLNSNW-UHFFFAOYSA-N
XLogP3.42
TPSA86.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-(1-propan-2-ylindol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole
CID 90355954
5-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 141242473
S-cyclopropylthiohydroxylamine;5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 144841052
5-[3-(1-oxo-2,3-dihydroinden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 142470713
5-[3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 58344610
5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;2-pyrrolidin-1-ylacetamide
CID 144841117
4-[3-[(1R)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 58344832
(NZ)-N-[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine
CID 168741983
3-(3-bromo-2-methylphenyl)-5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole
CID 67290027
3-[cyclopropyl(methoxy)methyl]-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole
CID 116703411
2-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;hydrochloride
CID 68500104
2-(2-aminosulfanylethylamino)ethanol;5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;ethane
CID 144841027

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxy-5-[3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2-propan-2-yloxy-5-[3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazol-5-yl]aniline (CID 89171413) is 2-propan-2-yloxy-5-[3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2-propan-2-yloxy-5-[3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2-propan-2-yloxy-5-[3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazol-5-yl]aniline is CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCNC4)no2)cc1N.
What is the InChIKey of 2-propan-2-yloxy-5-[3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is GHPLHWZNNLNSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-12(2)25-18-7-6-13(10-17(18)21)20-23-19(24-26-20)16-5-3-4-14-11-22-9-8-15(14)16/h3-7,10,12,22H,8-9,11,21H2,1-2H3.
What are the key properties of 2-propan-2-yloxy-5-[3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazol-5-yl]aniline?
2-propan-2-yloxy-5-[3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 350.42 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxy-5-[3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 89171413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).