5-[3-[1-(3-methylazetidin-1-yl)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

C25H26N4O2 — CID 76768362

IUPAC5-[3-[1-(3-methylazetidin-1-yl)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
SMILESCC1CN(C2CCc3c(-c4noc(-c5ccc(OC(C)C)c(C#N)c5)n4)cccc32)C1
InChIInChI=1S/C25H26N4O2/c1-15(2)30-23-10-7-17(11-18(23)12-26)25-27-24(28-31-25)21-6-4-5-20-19(21)8-9-22(20)29-13-16(3)14-29/h4-7,10-11,15-16,22H,8-9,13-14H2,1-3H3
InChIKeyRLWRUWQOOBAYNU-UHFFFAOYSA-N
MW414.51 g/mol
LogP5.00
Rot. Bonds5

About 5-[3-[1-(3-methylazetidin-1-yl)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

5-[3-[1-(3-methylazetidin-1-yl)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 76768362) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 5-[3-[1-(3-methylazetidin-1-yl)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name5-[3-[1-(3-methylazetidin-1-yl)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
PubChem CID76768362
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name5-[3-[1-(3-methylazetidin-1-yl)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
SMILESCC1CN(C2CCc3c(-c4noc(-c5ccc(OC(C)C)c(C#N)c5)n4)cccc32)C1
InChIInChI=1S/C25H26N4O2/c1-15(2)30-23-10-7-17(11-18(23)12-26)25-27-24(28-31-25)21-6-4-5-20-19(21)8-9-22(20)29-13-16(3)14-29/h4-7,10-11,15-16,22H,8-9,13-14H2,1-3H3
InChIKeyRLWRUWQOOBAYNU-UHFFFAOYSA-N
XLogP5.00
TPSA75.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[3-[1-(3-methylazetidin-1-yl)-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-[1-[3-(1-hydroxyethenyl)azetidin-1-yl]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 58344742
5-[3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 58344610
5-[3-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 52939528
5-[3-(1-methoxy-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 123835627
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-[(1S)-1-tert-butyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 159699341
4-[3-[(1R)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 58344832
(3S)-N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-methylpyrrolidine-1-carboxamide
CID 58344651
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-[(1R)-1-[[2-[(3R)-3-methylpyrrolidin-1-yl]-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 58344824
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
[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl] 2,2-dimethylpropanoate
CID 52938801

Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-(3-methylazetidin-1-yl)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The IUPAC name of 5-[3-[1-(3-methylazetidin-1-yl)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (CID 76768362) is 5-[3-[1-(3-methylazetidin-1-yl)-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-[1-(3-methylazetidin-1-yl)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 5-[3-[1-(3-methylazetidin-1-yl)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is CC1CN(C2CCc3c(-c4noc(-c5ccc(OC(C)C)c(C#N)c5)n4)cccc32)C1.
What is the InChIKey of 5-[3-[1-(3-methylazetidin-1-yl)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The InChIKey is RLWRUWQOOBAYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-15(2)30-23-10-7-17(11-18(23)12-26)25-27-24(28-31-25)21-6-4-5-20-19(21)8-9-22(20)29-13-16(3)14-29/h4-7,10-11,15-16,22H,8-9,13-14H2,1-3H3.
What are the key properties of 5-[3-[1-(3-methylazetidin-1-yl)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
5-[3-[1-(3-methylazetidin-1-yl)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 414.51 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[1-(3-methylazetidin-1-yl)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 76768362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).