N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-5-[2-(difluoromethoxy)phenyl]-2-(3-hydroxyprop-1-ynyl)pyridine-4-carboxamide

C25H17ClF2N4O4S — CID 155342268

About N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-5-[2-(difluoromethoxy)phenyl]-2-(3-hydroxyprop-1-ynyl)pyridine-4-carboxamide

N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-5-[2-(difluoromethoxy)phenyl]-2-(3-hydroxyprop-1-ynyl)pyridine-4-carboxamide (PubChem CID 155342268) has the molecular formula C25H17ClF2N4O4S and a molecular weight of 542.95 g/mol. Its IUPAC name is N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-5-[2-(difluoromethoxy)phenyl]-2-(3-hydroxyprop-1-ynyl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-5-[2-(difluoromethoxy)phenyl]-2-(3-hydroxyprop-1-ynyl)pyridine-4-carboxamide
• PubChem CID: 155342268
• Molecular Formula: C25H17ClF2N4O4S
• Molecular Weight: 542.95 g/mol
• Exact Mass: 542.06
• IUPAC Name: N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-5-[2-(difluoromethoxy)phenyl]-2-(3-hydroxyprop-1-ynyl)pyridine-4-carboxamide
• SMILES: O=C(Nc1nnc(OCc2ccc(Cl)cc2)s1)c1cc(C#CCO)ncc1-c1ccccc1OC(F)F
• InChI: InChI=1S/C25H17ClF2N4O4S/c26-16-9-7-15(8-10-16)14-35-25-32-31-24(37-25)30-22(34)19-12-17(4-3-11-33)29-13-20(19)18-5-1-2-6-21(18)36-23(27)28/h1-2,5-10,12-13,23,33H,11,14H2,(H,30,31,34)
• InChIKey: MOPSLDFFXSLTPC-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 106.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.95
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-5-[2-(difluoromethoxy)phenyl]-2-(3-hydroxyprop-1-ynyl)pyridine-4-carboxamide?

The IUPAC name of N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-5-[2-(difluoromethoxy)phenyl]-2-(3-hydroxyprop-1-ynyl)pyridine-4-carboxamide (CID 155342268) is N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-5-[2-(difluoromethoxy)phenyl]-2-(3-hydroxyprop-1-ynyl)pyridine-4-carboxamide.

What is the SMILES notation for N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-5-[2-(difluoromethoxy)phenyl]-2-(3-hydroxyprop-1-ynyl)pyridine-4-carboxamide?

The canonical SMILES for N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-5-[2-(difluoromethoxy)phenyl]-2-(3-hydroxyprop-1-ynyl)pyridine-4-carboxamide is O=C(Nc1nnc(OCc2ccc(Cl)cc2)s1)c1cc(C#CCO)ncc1-c1ccccc1OC(F)F.

What is the InChIKey of N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-5-[2-(difluoromethoxy)phenyl]-2-(3-hydroxyprop-1-ynyl)pyridine-4-carboxamide?

The InChIKey is MOPSLDFFXSLTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF2N4O4S/c26-16-9-7-15(8-10-16)14-35-25-32-31-24(37-25)30-22(34)19-12-17(4-3-11-33)29-13-20(19)18-5-1-2-6-21(18)36-23(27)28/h1-2,5-10,12-13,23,33H,11,14H2,(H,30,31,34).

What are the key properties of N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-5-[2-(difluoromethoxy)phenyl]-2-(3-hydroxyprop-1-ynyl)pyridine-4-carboxamide?

N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-5-[2-(difluoromethoxy)phenyl]-2-(3-hydroxyprop-1-ynyl)pyridine-4-carboxamide has a molecular weight of 542.95 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-5-[2-(difluoromethoxy)phenyl]-2-(3-hydroxyprop-1-ynyl)pyridine-4-carboxamide is sourced from PubChem (CID 155342268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).