5-[3-[1-(cyclohexylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;methyl 4-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]butanoate

C53H58N8O6 — CID 123197173

IUPAC5-[3-[1-(cyclohexylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;methyl 4-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]butanoate
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4NC3CCCCC3)no2)cc1C#N.COC(=O)CCCN[C@H]1CCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21
InChIInChI=1S/C27H30N4O2.C26H28N4O4/c1-17(2)32-25-14-11-18(15-19(25)16-28)27-30-26(31-33-27)23-10-6-9-22-21(23)12-13-24(22)29-20-7-4-3-5-8-20;1-16(2)33-23-12-9-17(14-18(23)15-27)26-29-25(30-34-26)21-7-4-6-20-19(21)10-11-22(20)28-13-5-8-24(31)32-3/h6,9-11,14-15,17,20,24,29H,3-5,7-8,12-13H2,1-2H3;4,6-7,9,12,14,16,22,28H,5,8,10-11,13H2,1-3H3/t;22-/m.0/s1
InChIKeyZYXFHJWLSLWCIJ-DYERUGSUSA-N
MW903.10 g/mol
LogP10.56
Rot. Bonds15

About 5-[3-[1-(cyclohexylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;methyl 4-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]butanoate

5-[3-[1-(cyclohexylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;methyl 4-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]butanoate (PubChem CID 123197173) has the molecular formula C53H58N8O6 and a molecular weight of 903.10 g/mol. Its IUPAC name is 5-[3-[1-(cyclohexylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;methyl 4-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]butanoate.

Molecular Properties

Compound Name5-[3-[1-(cyclohexylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;methyl 4-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]butanoate
PubChem CID123197173
Molecular FormulaC53H58N8O6
Molecular Weight903.10 g/mol
Exact Mass902.45
IUPAC Name5-[3-[1-(cyclohexylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;methyl 4-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]butanoate
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4NC3CCCCC3)no2)cc1C#N.COC(=O)CCCN[C@H]1CCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21
InChIInChI=1S/C27H30N4O2.C26H28N4O4/c1-17(2)32-25-14-11-18(15-19(25)16-28)27-30-26(31-33-27)23-10-6-9-22-21(23)12-13-24(22)29-20-7-4-3-5-8-20;1-16(2)33-23-12-9-17(14-18(23)15-27)26-29-25(30-34-26)21-7-4-6-20-19(21)10-11-22(20)28-13-5-8-24(31)32-3/h6,9-11,14-15,17,20,24,29H,3-5,7-8,12-13H2,1-2H3;4,6-7,9,12,14,16,22,28H,5,8,10-11,13H2,1-3H3/t;22-/m.0/s1
InChIKeyZYXFHJWLSLWCIJ-DYERUGSUSA-N
XLogP10.56
TPSA194.24 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.10
LogP ≤ 510.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[3-[1-(cyclohexylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;methyl 4-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
4-[4-[5-(3-Cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,3-dihydroisoindol-2-yl]butanoic acid
CID 44125471
2-propan-2-yloxy-5-[3-(2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 44128745
2-[5-[5-(3-Cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid
CID 44129373
N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-2-methoxyethanesulfonamide
CID 52938055
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-(2-methylsulfonylethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 52938304
2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-N-methylethanesulfonamide
CID 52938305

Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-(cyclohexylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;methyl 4-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]butanoate?
The IUPAC name of 5-[3-[1-(cyclohexylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;methyl 4-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]butanoate (CID 123197173) is 5-[3-[1-(cyclohexylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;methyl 4-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]butanoate.
What is the SMILES notation for 5-[3-[1-(cyclohexylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;methyl 4-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]butanoate?
The canonical SMILES for 5-[3-[1-(cyclohexylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;methyl 4-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]butanoate is CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4NC3CCCCC3)no2)cc1C#N.COC(=O)CCCN[C@H]1CCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21.
What is the InChIKey of 5-[3-[1-(cyclohexylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;methyl 4-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]butanoate?
The InChIKey is ZYXFHJWLSLWCIJ-DYERUGSUSA-N. The full InChI is InChI=1S/C27H30N4O2.C26H28N4O4/c1-17(2)32-25-14-11-18(15-19(25)16-28)27-30-26(31-33-27)23-10-6-9-22-21(23)12-13-24(22)29-20-7-4-3-5-8-20;1-16(2)33-23-12-9-17(14-18(23)15-27)26-29-25(30-34-26)21-7-4-6-20-19(21)10-11-22(20)28-13-5-8-24(31)32-3/h6,9-11,14-15,17,20,24,29H,3-5,7-8,12-13H2,1-2H3;4,6-7,9,12,14,16,22,28H,5,8,10-11,13H2,1-3H3/t;22-/m.0/s1.
What are the key properties of 5-[3-[1-(cyclohexylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;methyl 4-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]butanoate?
5-[3-[1-(cyclohexylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;methyl 4-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]butanoate has a molecular weight of 903.10 g/mol, XLogP of 10.56, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[1-(cyclohexylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;methyl 4-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]butanoate is sourced from PubChem (CID 123197173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).