5-[5-[1-(1-hydroxypropan-2-ylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile

C25H27N3O3 — CID 67198013

IUPAC5-[5-[1-(1-hydroxypropan-2-ylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(CO)NC1CCc2c(-c3cnc(-c4ccc(OC(C)C)c(C#N)c4)o3)cccc21
InChIInChI=1S/C25H27N3O3/c1-15(2)30-23-10-7-17(11-18(23)12-26)25-27-13-24(31-25)21-6-4-5-20-19(21)8-9-22(20)28-16(3)14-29/h4-7,10-11,13,15-16,22,28-29H,8-9,14H2,1-3H3
InChIKeyOJTXPUQWUJKMSK-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.63
Rot. Bonds7

About 5-[5-[1-(1-hydroxypropan-2-ylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile

5-[5-[1-(1-hydroxypropan-2-ylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 67198013) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 5-[5-[1-(1-hydroxypropan-2-ylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name5-[5-[1-(1-hydroxypropan-2-ylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile
PubChem CID67198013
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name5-[5-[1-(1-hydroxypropan-2-ylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(CO)NC1CCc2c(-c3cnc(-c4ccc(OC(C)C)c(C#N)c4)o3)cccc21
InChIInChI=1S/C25H27N3O3/c1-15(2)30-23-10-7-17(11-18(23)12-26)25-27-13-24(31-25)21-6-4-5-20-19(21)8-9-22(20)28-16(3)14-29/h4-7,10-11,13,15-16,22,28-29H,8-9,14H2,1-3H3
InChIKeyOJTXPUQWUJKMSK-UHFFFAOYSA-N
XLogP4.63
TPSA91.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[1-(1-hydroxypropan-2-ylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile?
The IUPAC name of 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) is 5-[5-[1-(1-hydroxypropan-2-ylamino)-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-(1-hydroxypropan-2-ylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 5-[5-[1-(1-hydroxypropan-2-ylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile is CC(CO)NC1CCc2c(-c3cnc(-c4ccc(OC(C)C)c(C#N)c4)o3)cccc21.
What is the InChIKey of 5-[5-[1-(1-hydroxypropan-2-ylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile?
The InChIKey is OJTXPUQWUJKMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-15(2)30-23-10-7-17(11-18(23)12-26)25-27-13-24(31-25)21-6-4-5-20-19(21)8-9-22(20)28-16(3)14-29/h4-7,10-11,13,15-16,22,28-29H,8-9,14H2,1-3H3.
What are the key properties of 5-[5-[1-(1-hydroxypropan-2-ylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile?
5-[5-[1-(1-hydroxypropan-2-ylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 417.51 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[1-(1-hydroxypropan-2-ylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 67198013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).