[5-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]-1,2,4-thiadiazol-3-yl]methanol

C39H58N6O3SSi — CID 178176884

About [5-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]-1,2,4-thiadiazol-3-yl]methanol

[5-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]-1,2,4-thiadiazol-3-yl]methanol (PubChem CID 178176884) has the molecular formula C39H58N6O3SSi and a molecular weight of 719.09 g/mol. Its IUPAC name is [5-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]-1,2,4-thiadiazol-3-yl]methanol.

Molecular Properties

• Compound Name: [5-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]-1,2,4-thiadiazol-3-yl]methanol
• PubChem CID: 178176884
• Molecular Formula: C39H58N6O3SSi
• Molecular Weight: 719.09 g/mol
• Exact Mass: 718.41
• IUPAC Name: [5-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]-1,2,4-thiadiazol-3-yl]methanol
• SMILES: CCn1c(-c2cc(N3CCN(C4CC4)CC3)cnc2[C@H](C)OC)c(CC(C)(C)CO[Si](C)(C)C(C)(C)C)c2cc(-c3nc(CO)ns3)ccc21
• InChI: InChI=1S/C39H58N6O3SSi/c1-11-45-33-15-12-27(37-41-34(24-46)42-49-37)20-30(33)32(22-39(6,7)25-48-50(9,10)38(3,4)5)36(45)31-21-29(23-40-35(31)26(2)47-8)44-18-16-43(17-19-44)28-13-14-28/h12,15,20-21,23,26,28,46H,11,13-14,16-19,22,24-25H2,1-10H3/t26-/m0/s1
• InChIKey: NUDVYPVOBYBPKR-SANMLTNESA-N
• XLogP: 8.32
• TPSA: 88.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.09
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]-1,2,4-thiadiazol-3-yl]methanol?

The IUPAC name of [5-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]-1,2,4-thiadiazol-3-yl]methanol (CID 178176884) is [5-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]-1,2,4-thiadiazol-3-yl]methanol.

What is the SMILES notation for [5-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]-1,2,4-thiadiazol-3-yl]methanol?

The canonical SMILES for [5-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]-1,2,4-thiadiazol-3-yl]methanol is CCn1c(-c2cc(N3CCN(C4CC4)CC3)cnc2[C@H](C)OC)c(CC(C)(C)CO[Si](C)(C)C(C)(C)C)c2cc(-c3nc(CO)ns3)ccc21.

What is the InChIKey of [5-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]-1,2,4-thiadiazol-3-yl]methanol?

The InChIKey is NUDVYPVOBYBPKR-SANMLTNESA-N. The full InChI is InChI=1S/C39H58N6O3SSi/c1-11-45-33-15-12-27(37-41-34(24-46)42-49-37)20-30(33)32(22-39(6,7)25-48-50(9,10)38(3,4)5)36(45)31-21-29(23-40-35(31)26(2)47-8)44-18-16-43(17-19-44)28-13-14-28/h12,15,20-21,23,26,28,46H,11,13-14,16-19,22,24-25H2,1-10H3/t26-/m0/s1.

What are the key properties of [5-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]-1,2,4-thiadiazol-3-yl]methanol?

[5-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]-1,2,4-thiadiazol-3-yl]methanol has a molecular weight of 719.09 g/mol, XLogP of 8.32, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]-1,2,4-thiadiazol-3-yl]methanol is sourced from PubChem (CID 178176884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).