2-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]guanidine

C22H22N6O2 — CID 52938548

IUPAC2-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]guanidine
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4N=C(N)N)no2)cc1C#N
InChIInChI=1S/C22H22N6O2/c1-12(2)29-19-9-6-13(10-14(19)11-23)21-27-20(28-30-21)17-5-3-4-16-15(17)7-8-18(16)26-22(24)25/h3-6,9-10,12,18H,7-8H2,1-2H3,(H4,24,25,26)/t18-/m0/s1
InChIKeyVZUTVMKBGITEJL-SFHVURJKSA-N
MW402.46 g/mol
LogP3.32
Rot. Bonds5

About 2-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]guanidine

2-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]guanidine (PubChem CID 52938548) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 2-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]guanidine.

Molecular Properties

Compound Name2-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]guanidine
PubChem CID52938548
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name2-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]guanidine
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4N=C(N)N)no2)cc1C#N
InChIInChI=1S/C22H22N6O2/c1-12(2)29-19-9-6-13(10-14(19)11-23)21-27-20(28-30-21)17-5-3-4-16-15(17)7-8-18(16)26-22(24)25/h3-6,9-10,12,18H,7-8H2,1-2H3,(H4,24,25,26)/t18-/m0/s1
InChIKeyVZUTVMKBGITEJL-SFHVURJKSA-N
XLogP3.32
TPSA136.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]guanidine?
The IUPAC name of 2-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]guanidine (CID 52938548) is 2-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]guanidine.
What is the SMILES notation for 2-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]guanidine?
The canonical SMILES for 2-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]guanidine is CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4N=C(N)N)no2)cc1C#N.
What is the InChIKey of 2-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]guanidine?
The InChIKey is VZUTVMKBGITEJL-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-12(2)29-19-9-6-13(10-14(19)11-23)21-27-20(28-30-21)17-5-3-4-16-15(17)7-8-18(16)26-22(24)25/h3-6,9-10,12,18H,7-8H2,1-2H3,(H4,24,25,26)/t18-/m0/s1.
What are the key properties of 2-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]guanidine?
2-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]guanidine has a molecular weight of 402.46 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]guanidine is sourced from PubChem (CID 52938548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).