5-[3-[(1S)-1-[(4-hydroxy-2-methylbutan-2-yl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

C26H30N4O3 — CID 156674548

IUPAC5-[3-[(1S)-1-[(4-hydroxy-2-methylbutan-2-yl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NC(C)(C)CCO)no2)cc1C#N
InChIInChI=1S/C26H30N4O3/c1-16(2)32-23-11-8-17(14-18(23)15-27)25-28-24(30-33-25)21-7-5-6-20-19(21)9-10-22(20)29-26(3,4)12-13-31/h5-8,11,14,16,22,29,31H,9-10,12-13H2,1-4H3/t22-/m0/s1
InChIKeyCQIBRSPCEKYQEP-QFIPXVFZSA-N
MW446.55 g/mol
LogP4.80
Rot. Bonds8

About 5-[3-[(1S)-1-[(4-hydroxy-2-methylbutan-2-yl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

5-[3-[(1S)-1-[(4-hydroxy-2-methylbutan-2-yl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 156674548) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 5-[3-[(1S)-1-[(4-hydroxy-2-methylbutan-2-yl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name5-[3-[(1S)-1-[(4-hydroxy-2-methylbutan-2-yl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
PubChem CID156674548
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name5-[3-[(1S)-1-[(4-hydroxy-2-methylbutan-2-yl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NC(C)(C)CCO)no2)cc1C#N
InChIInChI=1S/C26H30N4O3/c1-16(2)32-23-11-8-17(14-18(23)15-27)25-28-24(30-33-25)21-7-5-6-20-19(21)9-10-22(20)29-26(3,4)12-13-31/h5-8,11,14,16,22,29,31H,9-10,12-13H2,1-4H3/t22-/m0/s1
InChIKeyCQIBRSPCEKYQEP-QFIPXVFZSA-N
XLogP4.80
TPSA104.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[3-[(1S)-1-[(4-hydroxy-2-methylbutan-2-yl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile with MolForge

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Related Compounds

5-[3-[(1S)-1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 52938427
5-[3-[1-(1-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 146476680
5-[3-[1-(1-hydroxybutan-2-ylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 58344659
5-[3-[1-[[(2S)-2,3-dihydroxypropyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 58344718
5-[3-[(1S)-1-tert-butyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 159699341
5-[3-[(1R)-1-tert-butyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 172770735
5-[3-[(1R)-1-[[(2R)-3-oxobutan-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 58344779
5-[3-[1-(2-methyliminopropylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 123995579
N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-2-methoxyacetamide
CID 58344783
5-[3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 58344610
2-propan-2-yloxy-5-[3-[(1S)-1-(thiophen-2-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile
CID 139334981
N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-2-hydroxyethanesulfonamide;N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-2-methoxyethanesulfonamide
CID 161460183

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1S)-1-[(4-hydroxy-2-methylbutan-2-yl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The IUPAC name of 5-[3-[(1S)-1-[(4-hydroxy-2-methylbutan-2-yl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (CID 156674548) is 5-[3-[(1S)-1-[(4-hydroxy-2-methylbutan-2-yl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for 5-[3-[(1S)-1-[(4-hydroxy-2-methylbutan-2-yl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 5-[3-[(1S)-1-[(4-hydroxy-2-methylbutan-2-yl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NC(C)(C)CCO)no2)cc1C#N.
What is the InChIKey of 5-[3-[(1S)-1-[(4-hydroxy-2-methylbutan-2-yl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The InChIKey is CQIBRSPCEKYQEP-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-16(2)32-23-11-8-17(14-18(23)15-27)25-28-24(30-33-25)21-7-5-6-20-19(21)9-10-22(20)29-26(3,4)12-13-31/h5-8,11,14,16,22,29,31H,9-10,12-13H2,1-4H3/t22-/m0/s1.
What are the key properties of 5-[3-[(1S)-1-[(4-hydroxy-2-methylbutan-2-yl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
5-[3-[(1S)-1-[(4-hydroxy-2-methylbutan-2-yl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 446.55 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1S)-1-[(4-hydroxy-2-methylbutan-2-yl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 156674548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).