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

C25H28N4O3S — CID 140694142

About 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

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 (PubChem CID 140694142) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 140694142
• Molecular Formula: C25H28N4O3S
• Molecular Weight: 464.59 g/mol
• Exact Mass: 464.19
• IUPAC Name: 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
• SMILES: [C-]#[N+]c1cc(-c2nc(-c3cccc4c3CC[C@@H]4N(CCO)CCO)ns2)ccc1OC(C)C
• InChI: InChI=1S/C25H28N4O3S/c1-16(2)32-23-10-7-17(15-21(23)26-3)25-27-24(28-33-25)20-6-4-5-19-18(20)8-9-22(19)29(11-13-30)12-14-31/h4-7,10,15-16,22,30-31H,8-9,11-14H2,1-2H3/t22-/m0/s1
• InChIKey: DTASFTPQQXLZLK-QFIPXVFZSA-N
• XLogP: 4.48
• TPSA: 83.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.59
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is [C-]#[N+]c1cc(-c2nc(-c3cccc4c3CC[C@@H]4N(CCO)CCO)ns2)ccc1OC(C)C.

What is the InChIKey of 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?

The InChIKey is DTASFTPQQXLZLK-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-16(2)32-23-10-7-17(15-21(23)26-3)25-27-24(28-33-25)20-6-4-5-19-18(20)8-9-22(19)29(11-13-30)12-14-31/h4-7,10,15-16,22,30-31H,8-9,11-14H2,1-2H3/t22-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 464.59 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 140694142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).