tert-butyl N-[3-[5-(2,5-difluorophenyl)-3-[methyl-[2-[2-[2-[2-(2-piperidin-4-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate

C39H57F2N5O8S — CID 171082795

About tert-butyl N-[3-[5-(2,5-difluorophenyl)-3-[methyl-[2-[2-[2-[2-(2-piperidin-4-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate

tert-butyl N-[3-[5-(2,5-difluorophenyl)-3-[methyl-[2-[2-[2-[2-(2-piperidin-4-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate (PubChem CID 171082795) has the molecular formula C39H57F2N5O8S and a molecular weight of 793.97 g/mol. Its IUPAC name is tert-butyl N-[3-[5-(2,5-difluorophenyl)-3-[methyl-[2-[2-[2-[2-(2-piperidin-4-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[5-(2,5-difluorophenyl)-3-[methyl-[2-[2-[2-[2-(2-piperidin-4-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate
• PubChem CID: 171082795
• Molecular Formula: C39H57F2N5O8S
• Molecular Weight: 793.97 g/mol
• Exact Mass: 793.39
• IUPAC Name: tert-butyl N-[3-[5-(2,5-difluorophenyl)-3-[methyl-[2-[2-[2-[2-(2-piperidin-4-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate
• SMILES: CN(CCOCCOCCOCCOCCOC1CCNCC1)C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCNC(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C39H57F2N5O8S/c1-38(2,3)54-36(47)43-16-8-15-39(30-9-6-5-7-10-30)46(44-35(55-39)33-29-31(40)11-12-34(33)41)37(48)45(4)19-20-49-21-22-50-23-24-51-25-26-52-27-28-53-32-13-17-42-18-14-32/h5-7,9-12,29,32,42H,8,13-28H2,1-4H3,(H,43,47)
• InChIKey: JIPCQBSYCWGZOK-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 132.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	793.97
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[5-(2,5-difluorophenyl)-3-[methyl-[2-[2-[2-[2-(2-piperidin-4-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[5-(2,5-difluorophenyl)-3-[methyl-[2-[2-[2-[2-(2-piperidin-4-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate (CID 171082795) is tert-butyl N-[3-[5-(2,5-difluorophenyl)-3-[methyl-[2-[2-[2-[2-(2-piperidin-4-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[5-(2,5-difluorophenyl)-3-[methyl-[2-[2-[2-[2-(2-piperidin-4-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[5-(2,5-difluorophenyl)-3-[methyl-[2-[2-[2-[2-(2-piperidin-4-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate is CN(CCOCCOCCOCCOCCOC1CCNCC1)C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCNC(=O)OC(C)(C)C)c1ccccc1.

What is the InChIKey of tert-butyl N-[3-[5-(2,5-difluorophenyl)-3-[methyl-[2-[2-[2-[2-(2-piperidin-4-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate?

The InChIKey is JIPCQBSYCWGZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H57F2N5O8S/c1-38(2,3)54-36(47)43-16-8-15-39(30-9-6-5-7-10-30)46(44-35(55-39)33-29-31(40)11-12-34(33)41)37(48)45(4)19-20-49-21-22-50-23-24-51-25-26-52-27-28-53-32-13-17-42-18-14-32/h5-7,9-12,29,32,42H,8,13-28H2,1-4H3,(H,43,47).

What are the key properties of tert-butyl N-[3-[5-(2,5-difluorophenyl)-3-[methyl-[2-[2-[2-[2-(2-piperidin-4-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate?

tert-butyl N-[3-[5-(2,5-difluorophenyl)-3-[methyl-[2-[2-[2-[2-(2-piperidin-4-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate has a molecular weight of 793.97 g/mol, XLogP of 5.72, 22 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[5-(2,5-difluorophenyl)-3-[methyl-[2-[2-[2-[2-(2-piperidin-4-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate is sourced from PubChem (CID 171082795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).