5-[3-[1-(cyclohexylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1-(ethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

C50H54N8O4 — CID 123169478

IUPAC5-[3-[1-(cyclohexylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1-(ethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4NC3CCCCC3)no2)cc1C#N.CCN[C@H]1CCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21
InChIInChI=1S/C27H30N4O2.C23H24N4O2/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;1-4-25-20-10-9-17-18(20)6-5-7-19(17)22-26-23(29-27-22)15-8-11-21(28-14(2)3)16(12-15)13-24/h6,9-11,14-15,17,20,24,29H,3-5,7-8,12-13H2,1-2H3;5-8,11-12,14,20,25H,4,9-10H2,1-3H3/t;20-/m.0/s1
InChIKeyRQOHLAVDAZUGBH-ICZAGBKOSA-N
MW831.03 g/mol
LogP10.63
Rot. Bonds12

About 5-[3-[1-(cyclohexylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1-(ethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

5-[3-[1-(cyclohexylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1-(ethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 123169478) has the molecular formula C50H54N8O4 and a molecular weight of 831.03 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;5-[3-[(1S)-1-(ethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name5-[3-[1-(cyclohexylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1-(ethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
PubChem CID123169478
Molecular FormulaC50H54N8O4
Molecular Weight831.03 g/mol
Exact Mass830.43
IUPAC Name5-[3-[1-(cyclohexylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1-(ethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4NC3CCCCC3)no2)cc1C#N.CCN[C@H]1CCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21
InChIInChI=1S/C27H30N4O2.C23H24N4O2/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;1-4-25-20-10-9-17-18(20)6-5-7-19(17)22-26-23(29-27-22)15-8-11-21(28-14(2)3)16(12-15)13-24/h6,9-11,14-15,17,20,24,29H,3-5,7-8,12-13H2,1-2H3;5-8,11-12,14,20,25H,4,9-10H2,1-3H3/t;20-/m.0/s1
InChIKeyRQOHLAVDAZUGBH-ICZAGBKOSA-N
XLogP10.63
TPSA167.94 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.03
LogP ≤ 510.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 5-[3-[1-(cyclohexylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1-(ethylamino)-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

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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
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Unii-Z80293urpv
CID 25110515
2-propan-2-yloxy-5-[3-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
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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-propan-2-yloxy-5-[3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
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2-[(1-Methylethyl)oxy]-5-[3-(1,2,3,4-tetrahydro-6-isoquinolinyl)-1,2,4-oxadiazol-5-yl]benzonitrile
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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
N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]cyclopropanesulfonamide
CID 52938180

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;5-[3-[(1S)-1-(ethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
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;5-[3-[(1S)-1-(ethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (CID 123169478) is 5-[3-[1-(cyclohexylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1-(ethylamino)-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-(cyclohexylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1-(ethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
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;5-[3-[(1S)-1-(ethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4NC3CCCCC3)no2)cc1C#N.CCN[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;5-[3-[(1S)-1-(ethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The InChIKey is RQOHLAVDAZUGBH-ICZAGBKOSA-N. The full InChI is InChI=1S/C27H30N4O2.C23H24N4O2/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;1-4-25-20-10-9-17-18(20)6-5-7-19(17)22-26-23(29-27-22)15-8-11-21(28-14(2)3)16(12-15)13-24/h6,9-11,14-15,17,20,24,29H,3-5,7-8,12-13H2,1-2H3;5-8,11-12,14,20,25H,4,9-10H2,1-3H3/t;20-/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;5-[3-[(1S)-1-(ethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
5-[3-[1-(cyclohexylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1-(ethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 831.03 g/mol, XLogP of 10.63, 12 rotatable bonds, 2 hydrogen bond donors, and 12 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;5-[3-[(1S)-1-(ethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 123169478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).