2-hydroxy-5-[3-[1-(2-piperazin-1-ylethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile

C24H26N6O2 — CID 137047769

IUPAC2-hydroxy-5-[3-[1-(2-piperazin-1-ylethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESN#Cc1cc(-c2nc(-c3cccc4c3CCC4NCCN3CCNCC3)no2)ccc1O
InChIInChI=1S/C24H26N6O2/c25-15-17-14-16(4-7-22(17)31)24-28-23(29-32-24)20-3-1-2-19-18(20)5-6-21(19)27-10-13-30-11-8-26-9-12-30/h1-4,7,14,21,26-27,31H,5-6,8-13H2
InChIKeyZPWUGGNAFBBCPP-UHFFFAOYSA-N
MW430.51 g/mol
LogP2.46
Rot. Bonds6

About 2-hydroxy-5-[3-[1-(2-piperazin-1-ylethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile

2-hydroxy-5-[3-[1-(2-piperazin-1-ylethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile (PubChem CID 137047769) has the molecular formula C24H26N6O2 and a molecular weight of 430.51 g/mol. Its IUPAC name is 2-hydroxy-5-[3-[1-(2-piperazin-1-ylethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile.

Molecular Properties

Compound Name2-hydroxy-5-[3-[1-(2-piperazin-1-ylethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile
PubChem CID137047769
Molecular FormulaC24H26N6O2
Molecular Weight430.51 g/mol
Exact Mass430.21
IUPAC Name2-hydroxy-5-[3-[1-(2-piperazin-1-ylethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESN#Cc1cc(-c2nc(-c3cccc4c3CCC4NCCN3CCNCC3)no2)ccc1O
InChIInChI=1S/C24H26N6O2/c25-15-17-14-16(4-7-22(17)31)24-28-23(29-32-24)20-3-1-2-19-18(20)5-6-21(19)27-10-13-30-11-8-26-9-12-30/h1-4,7,14,21,26-27,31H,5-6,8-13H2
InChIKeyZPWUGGNAFBBCPP-UHFFFAOYSA-N
XLogP2.46
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-hydroxy-5-[3-[1-(2-piperazin-1-ylethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile with MolForge

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Related Compounds

Ozanimod
CID 52938427
3-((4-(5-(3-Cyano-4-isopropoxyphenyl)-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl)amino)propanoic acid
CID 50911934
Ozanimod Hydrochloride
CID 91618104
RP-101075
CID 52938426
Unii-Z80293urpv
CID 25110515
5-[3-[1-[[(2R)-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 52938178
5-[3-(1-morpholin-4-yl-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 52938306
5-[3-(1-piperazin-1-yl-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 52938424
2-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]guanidine
CID 52938548
5-[3-[(1R)-1-(2-fluoroethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 52938549
5-[3-[1-[(1-hydroxy-2-methylpropan-2-yl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 52938802
5-[3-[1-(4-hydroxypiperidin-1-yl)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 52938803

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[3-[1-(2-piperazin-1-ylethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile?
The IUPAC name of 2-hydroxy-5-[3-[1-(2-piperazin-1-ylethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile (CID 137047769) is 2-hydroxy-5-[3-[1-(2-piperazin-1-ylethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile.
What is the SMILES notation for 2-hydroxy-5-[3-[1-(2-piperazin-1-ylethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile?
The canonical SMILES for 2-hydroxy-5-[3-[1-(2-piperazin-1-ylethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile is N#Cc1cc(-c2nc(-c3cccc4c3CCC4NCCN3CCNCC3)no2)ccc1O.
What is the InChIKey of 2-hydroxy-5-[3-[1-(2-piperazin-1-ylethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile?
The InChIKey is ZPWUGGNAFBBCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2/c25-15-17-14-16(4-7-22(17)31)24-28-23(29-32-24)20-3-1-2-19-18(20)5-6-21(19)27-10-13-30-11-8-26-9-12-30/h1-4,7,14,21,26-27,31H,5-6,8-13H2.
What are the key properties of 2-hydroxy-5-[3-[1-(2-piperazin-1-ylethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile?
2-hydroxy-5-[3-[1-(2-piperazin-1-ylethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile has a molecular weight of 430.51 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[3-[1-(2-piperazin-1-ylethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile is sourced from PubChem (CID 137047769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).