5-[3-[1-[bis(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile

C25H28N4O3S — CID 71015087

IUPAC5-[3-[1-[bis(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4N(CCO)CCO)ns2)cc1C#N
InChIInChI=1S/C25H28N4O3S/c1-16(2)32-23-9-6-17(14-18(23)15-26)25-27-24(28-33-25)21-5-3-4-20-19(21)7-8-22(20)29(10-12-30)11-13-31/h3-6,9,14,16,22,30-31H,7-8,10-13H2,1-2H3
InChIKeyJZIZKLFESQFAML-UHFFFAOYSA-N
MW464.59 g/mol
LogP3.80
Rot. Bonds9

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

5-[3-[1-[bis(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 71015087) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is 5-[3-[1-[bis(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name5-[3-[1-[bis(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile
PubChem CID71015087
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC Name5-[3-[1-[bis(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4N(CCO)CCO)ns2)cc1C#N
InChIInChI=1S/C25H28N4O3S/c1-16(2)32-23-9-6-17(14-18(23)15-26)25-27-24(28-33-25)21-5-3-4-20-19(21)7-8-22(20)29(10-12-30)11-13-31/h3-6,9,14,16,22,30-31H,7-8,10-13H2,1-2H3
InChIKeyJZIZKLFESQFAML-UHFFFAOYSA-N
XLogP3.80
TPSA102.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[3-[1-[bis(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile with MolForge

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Related Compounds

2-[[(1S)-4-[5-(3-amino-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-(2-hydroxyethyl)amino]ethanol
CID 89215508
2-[2-hydroxyethyl-[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol
CID 140694142
5-[3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 118460347
tert-butyl-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid
CID 139431011
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
N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 131744146
5-(3-cyano-4-propan-2-yloxyphenyl)-3-[1-(sulfinoamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazole
CID 118451183
5-[3-[(1S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 160723941
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-[5-(1-methyl-2,3-dihydro-1H-inden-4-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile
CID 76735852
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
2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 67194216

Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-[bis(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The IUPAC name of 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) is 5-[3-[1-[bis(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for 5-[3-[1-[bis(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 5-[3-[1-[bis(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4N(CCO)CCO)ns2)cc1C#N.
What is the InChIKey of 5-[3-[1-[bis(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The InChIKey is JZIZKLFESQFAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-16(2)32-23-9-6-17(14-18(23)15-26)25-27-24(28-33-25)21-5-3-4-20-19(21)7-8-22(20)29(10-12-30)11-13-31/h3-6,9,14,16,22,30-31H,7-8,10-13H2,1-2H3.
What are the key properties of 5-[3-[1-[bis(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
5-[3-[1-[bis(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 464.59 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[1-[bis(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 71015087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).