5-[5-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile;5-[5-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile

C46H45N5O6 — CID 159199542

IUPAC5-[5-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile;5-[5-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2ncc(-c3cccc4c3CCC4NCCO)o2)cc1C#N.CC(C)Oc1ccc(-c2ncc(-c3cccc4c3CCC4O)o2)cc1C#N
InChIInChI=1S/C24H25N3O3.C22H20N2O3/c1-15(2)29-22-9-6-16(12-17(22)13-25)24-27-14-23(30-24)20-5-3-4-19-18(20)7-8-21(19)26-10-11-28;1-13(2)26-20-9-6-14(10-15(20)11-23)22-24-12-21(27-22)18-5-3-4-17-16(18)7-8-19(17)25/h3-6,9,12,14-15,21,26,28H,7-8,10-11H2,1-2H3;3-6,9-10,12-13,19,25H,7-8H2,1-2H3
InChIKeyKPCNHVFCTOCSFG-UHFFFAOYSA-N
MW763.89 g/mol
LogP8.88
Rot. Bonds11

About 5-[5-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile;5-[5-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile

5-[5-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile;5-[5-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 159199542) has the molecular formula C46H45N5O6 and a molecular weight of 763.89 g/mol. Its IUPAC name is 5-[5-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile;5-[5-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name5-[5-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile;5-[5-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile
PubChem CID159199542
Molecular FormulaC46H45N5O6
Molecular Weight763.89 g/mol
Exact Mass763.34
IUPAC Name5-[5-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile;5-[5-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2ncc(-c3cccc4c3CCC4NCCO)o2)cc1C#N.CC(C)Oc1ccc(-c2ncc(-c3cccc4c3CCC4O)o2)cc1C#N
InChIInChI=1S/C24H25N3O3.C22H20N2O3/c1-15(2)29-22-9-6-16(12-17(22)13-25)24-27-14-23(30-24)20-5-3-4-19-18(20)7-8-21(19)26-10-11-28;1-13(2)26-20-9-6-14(10-15(20)11-23)22-24-12-21(27-22)18-5-3-4-17-16(18)7-8-19(17)25/h3-6,9,12,14-15,21,26,28H,7-8,10-11H2,1-2H3;3-6,9-10,12-13,19,25H,7-8H2,1-2H3
InChIKeyKPCNHVFCTOCSFG-UHFFFAOYSA-N
XLogP8.88
TPSA170.59 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500763.89
LogP ≤ 58.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 5-[5-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile;5-[5-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile with MolForge

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Related Compounds

5-(5-(1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl)oxazol-2-yl)-2-isopropoxybenzonitrile
CID 58355073
5-(5-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxazol-2-yl)-2-isopropoxybenzonitrile
CID 58354955
5-[5-[(1R)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile
CID 58354982
5-[5-[(1R)-1-(dimethylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile
CID 58355038
5-[5-[(1R)-1-(methylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile
CID 58355051
5-[5-[1-[[(2R)-1-hydroxypropan-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile
CID 58355069
(R)-tert-butyl 4-(2-(3-cyano-4-isopropoxyphenyl)oxazol-5-yl)-2,3-dihydro-1H-inden-1-ylcarbamate
CID 58355072
4-[2-(4-propan-2-yloxyphenyl)-1,3-oxazol-5-yl]-2,3-dihydro-1H-inden-1-amine
CID 67194458
(R)-5-(5-(1-amino-2,3-dihydro-1H-inden-4-yl)oxazol-2-yl)-2-isopropoxybenzonitrile hydrochloride
CID 67197988
5-[5-(1-amino-2,3-dihydro-1H-inden-4-yl)-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride
CID 67197990
5-[5-(1-amino-2,3-dihydro-1H-inden-4-yl)-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile
CID 67197991
5-[5-[1-(1-hydroxypropan-2-ylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile
CID 67198013

Frequently Asked Questions

What is the IUPAC name of 5-[5-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile;5-[5-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile?
The IUPAC name of 5-[5-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile;5-[5-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile (CID 159199542) is 5-[5-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile;5-[5-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for 5-[5-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile;5-[5-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 5-[5-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile;5-[5-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(-c2ncc(-c3cccc4c3CCC4NCCO)o2)cc1C#N.CC(C)Oc1ccc(-c2ncc(-c3cccc4c3CCC4O)o2)cc1C#N.
What is the InChIKey of 5-[5-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile;5-[5-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile?
The InChIKey is KPCNHVFCTOCSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3.C22H20N2O3/c1-15(2)29-22-9-6-16(12-17(22)13-25)24-27-14-23(30-24)20-5-3-4-19-18(20)7-8-21(19)26-10-11-28;1-13(2)26-20-9-6-14(10-15(20)11-23)22-24-12-21(27-22)18-5-3-4-17-16(18)7-8-19(17)25/h3-6,9,12,14-15,21,26,28H,7-8,10-11H2,1-2H3;3-6,9-10,12-13,19,25H,7-8H2,1-2H3.
What are the key properties of 5-[5-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile;5-[5-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile?
5-[5-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile;5-[5-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 763.89 g/mol, XLogP of 8.88, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile;5-[5-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 159199542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).