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

C24H30N4O3S — CID 89215508

About 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

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 (PubChem CID 89215508) has the molecular formula C24H30N4O3S and a molecular weight of 454.60 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 89215508
• Molecular Formula: C24H30N4O3S
• Molecular Weight: 454.60 g/mol
• Exact Mass: 454.20
• IUPAC Name: 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
• SMILES: CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4N(CCO)CCO)ns2)cc1N
• InChI: InChI=1S/C24H30N4O3S/c1-15(2)31-22-9-6-16(14-20(22)25)24-26-23(27-32-24)19-5-3-4-18-17(19)7-8-21(18)28(10-12-29)11-13-30/h3-6,9,14-15,21,29-30H,7-8,10-13,25H2,1-2H3/t21-/m0/s1
• InChIKey: GRZQORNTBOTZCT-NRFANRHFSA-N
• XLogP: 3.52
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.60
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4N(CCO)CCO)ns2)cc1N.

What is the InChIKey of 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?

The InChIKey is GRZQORNTBOTZCT-NRFANRHFSA-N. The full InChI is InChI=1S/C24H30N4O3S/c1-15(2)31-22-9-6-16(14-20(22)25)24-26-23(27-32-24)19-5-3-4-18-17(19)7-8-21(18)28(10-12-29)11-13-30/h3-6,9,14-15,21,29-30H,7-8,10-13,25H2,1-2H3/t21-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 454.60 g/mol, XLogP of 3.52, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 89215508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).