5-[5-[(1R)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride

C22H22ClN3O2 — CID 67197988

IUPAC5-[5-[(1R)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride
SMILESCC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@H]4N)o2)cc1C#N.Cl
InChIInChI=1S/C22H21N3O2.ClH/c1-13(2)26-20-9-6-14(10-15(20)11-23)22-25-12-21(27-22)18-5-3-4-17-16(18)7-8-19(17)24;/h3-6,9-10,12-13,19H,7-8,24H2,1-2H3;1H/t19-;/m1./s1
InChIKeyQJNNIQSMAJDAGN-FSRHSHDFSA-N
MW395.89 g/mol
LogP5.04
Rot. Bonds4

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

5-[5-[(1R)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride (PubChem CID 67197988) has the molecular formula C22H22ClN3O2 and a molecular weight of 395.89 g/mol. Its IUPAC name is 5-[5-[(1R)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride.

Molecular Properties

Compound Name5-[5-[(1R)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride
PubChem CID67197988
Molecular FormulaC22H22ClN3O2
Molecular Weight395.89 g/mol
Exact Mass395.14
IUPAC Name5-[5-[(1R)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride
SMILESCC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@H]4N)o2)cc1C#N.Cl
InChIInChI=1S/C22H21N3O2.ClH/c1-13(2)26-20-9-6-14(10-15(20)11-23)22-25-12-21(27-22)18-5-3-4-17-16(18)7-8-19(17)24;/h3-6,9-10,12-13,19H,7-8,24H2,1-2H3;1H/t19-;/m1./s1
InChIKeyQJNNIQSMAJDAGN-FSRHSHDFSA-N
XLogP5.04
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.89
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(1R)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride?
The IUPAC name of 5-[5-[(1R)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride (CID 67197988) is 5-[5-[(1R)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride.
What is the SMILES notation for 5-[5-[(1R)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride?
The canonical SMILES for 5-[5-[(1R)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride is CC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@H]4N)o2)cc1C#N.Cl.
What is the InChIKey of 5-[5-[(1R)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride?
The InChIKey is QJNNIQSMAJDAGN-FSRHSHDFSA-N. The full InChI is InChI=1S/C22H21N3O2.ClH/c1-13(2)26-20-9-6-14(10-15(20)11-23)22-25-12-21(27-22)18-5-3-4-17-16(18)7-8-19(17)24;/h3-6,9-10,12-13,19H,7-8,24H2,1-2H3;1H/t19-;/m1./s1.
What are the key properties of 5-[5-[(1R)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride?
5-[5-[(1R)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride has a molecular weight of 395.89 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(1R)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride is sourced from PubChem (CID 67197988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).