3-[3-(cyclopropylmethoxycarbamoyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl dihydrogen phosphate

C22H24F2N3O6PS — CID 87713661

About 3-[3-(cyclopropylmethoxycarbamoyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl dihydrogen phosphate

3-[3-(cyclopropylmethoxycarbamoyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl dihydrogen phosphate (PubChem CID 87713661) has the molecular formula C22H24F2N3O6PS and a molecular weight of 527.49 g/mol. Its IUPAC name is 3-[3-(cyclopropylmethoxycarbamoyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl dihydrogen phosphate.

Molecular Properties

• Compound Name: 3-[3-(cyclopropylmethoxycarbamoyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl dihydrogen phosphate
• PubChem CID: 87713661
• Molecular Formula: C22H24F2N3O6PS
• Molecular Weight: 527.49 g/mol
• Exact Mass: 527.11
• IUPAC Name: 3-[3-(cyclopropylmethoxycarbamoyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl dihydrogen phosphate
• SMILES: O=C(NOCC1CC1)N1N=C(c2cc(F)ccc2F)SC1(CCCOP(=O)(O)O)c1ccccc1
• InChI: InChI=1S/C22H24F2N3O6PS/c23-17-9-10-19(24)18(13-17)20-25-27(21(28)26-32-14-15-7-8-15)22(35-20,16-5-2-1-3-6-16)11-4-12-33-34(29,30)31/h1-3,5-6,9-10,13,15H,4,7-8,11-12,14H2,(H,26,28)(H2,29,30,31)
• InChIKey: ZATQPFUQJIUCIX-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 120.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.49
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyclopropylmethoxycarbamoyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl dihydrogen phosphate?

The IUPAC name of 3-[3-(cyclopropylmethoxycarbamoyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl dihydrogen phosphate (CID 87713661) is 3-[3-(cyclopropylmethoxycarbamoyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl dihydrogen phosphate.

What is the SMILES notation for 3-[3-(cyclopropylmethoxycarbamoyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl dihydrogen phosphate?

The canonical SMILES for 3-[3-(cyclopropylmethoxycarbamoyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl dihydrogen phosphate is O=C(NOCC1CC1)N1N=C(c2cc(F)ccc2F)SC1(CCCOP(=O)(O)O)c1ccccc1.

What is the InChIKey of 3-[3-(cyclopropylmethoxycarbamoyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl dihydrogen phosphate?

The InChIKey is ZATQPFUQJIUCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N3O6PS/c23-17-9-10-19(24)18(13-17)20-25-27(21(28)26-32-14-15-7-8-15)22(35-20,16-5-2-1-3-6-16)11-4-12-33-34(29,30)31/h1-3,5-6,9-10,13,15H,4,7-8,11-12,14H2,(H,26,28)(H2,29,30,31).

What are the key properties of 3-[3-(cyclopropylmethoxycarbamoyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl dihydrogen phosphate?

3-[3-(cyclopropylmethoxycarbamoyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl dihydrogen phosphate has a molecular weight of 527.49 g/mol, XLogP of 4.47, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(cyclopropylmethoxycarbamoyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl dihydrogen phosphate is sourced from PubChem (CID 87713661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).