5-[3-[(1S)-1-[2-hydroxyethyl(propyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

C26H30N4O3 — CID 58344855

IUPAC5-[3-[(1S)-1-[2-hydroxyethyl(propyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
SMILESCCCN(CCO)[C@H]1CCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21
InChIInChI=1S/C26H30N4O3/c1-4-12-30(13-14-31)23-10-9-20-21(23)6-5-7-22(20)25-28-26(33-29-25)18-8-11-24(32-17(2)3)19(15-18)16-27/h5-8,11,15,17,23,31H,4,9-10,12-14H2,1-3H3/t23-/m0/s1
InChIKeyAIFPVVGKVWGNED-QHCPKHFHSA-N
MW446.55 g/mol
LogP4.75
Rot. Bonds9

About 5-[3-[(1S)-1-[2-hydroxyethyl(propyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

5-[3-[(1S)-1-[2-hydroxyethyl(propyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 58344855) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 5-[3-[(1S)-1-[2-hydroxyethyl(propyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name5-[3-[(1S)-1-[2-hydroxyethyl(propyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
PubChem CID58344855
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name5-[3-[(1S)-1-[2-hydroxyethyl(propyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
SMILESCCCN(CCO)[C@H]1CCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21
InChIInChI=1S/C26H30N4O3/c1-4-12-30(13-14-31)23-10-9-20-21(23)6-5-7-22(20)25-28-26(33-29-25)18-8-11-24(32-17(2)3)19(15-18)16-27/h5-8,11,15,17,23,31H,4,9-10,12-14H2,1-3H3/t23-/m0/s1
InChIKeyAIFPVVGKVWGNED-QHCPKHFHSA-N
XLogP4.75
TPSA95.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[3-[(1S)-1-[2-hydroxyethyl(propyl)amino]-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

tert-butyl N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N-(2-hydroxyethyl)carbamate
CID 77472225
5-[3-[1-[bis(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 71015087
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
5-[3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 58344610
tert-butyl N-[(1S)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-N-(2-hydroxyethyl)carbamate
CID 67320331
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-[1-(1-hydroxybutan-2-ylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 58344659
CID 88928133
CID 88928133
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
5-[3-[(1S)-1-[(4-hydroxy-2-methylbutan-2-yl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 156674548
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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1S)-1-[2-hydroxyethyl(propyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The IUPAC name of 5-[3-[(1S)-1-[2-hydroxyethyl(propyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (CID 58344855) is 5-[3-[(1S)-1-[2-hydroxyethyl(propyl)amino]-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-[(1S)-1-[2-hydroxyethyl(propyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 5-[3-[(1S)-1-[2-hydroxyethyl(propyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is CCCN(CCO)[C@H]1CCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21.
What is the InChIKey of 5-[3-[(1S)-1-[2-hydroxyethyl(propyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The InChIKey is AIFPVVGKVWGNED-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-4-12-30(13-14-31)23-10-9-20-21(23)6-5-7-22(20)25-28-26(33-29-25)18-8-11-24(32-17(2)3)19(15-18)16-27/h5-8,11,15,17,23,31H,4,9-10,12-14H2,1-3H3/t23-/m0/s1.
What are the key properties of 5-[3-[(1S)-1-[2-hydroxyethyl(propyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
5-[3-[(1S)-1-[2-hydroxyethyl(propyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 446.55 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1S)-1-[2-hydroxyethyl(propyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 58344855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).