N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-morpholin-4-ylbenzamide

C25H23F2N5O3S — CID 175679762

About N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-morpholin-4-ylbenzamide

N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-morpholin-4-ylbenzamide (PubChem CID 175679762) has the molecular formula C25H23F2N5O3S and a molecular weight of 511.55 g/mol. Its IUPAC name is N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-morpholin-4-ylbenzamide.

Molecular Properties

• Compound Name: N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-morpholin-4-ylbenzamide
• PubChem CID: 175679762
• Molecular Formula: C25H23F2N5O3S
• Molecular Weight: 511.55 g/mol
• Exact Mass: 511.15
• IUPAC Name: N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-morpholin-4-ylbenzamide
• SMILES: COc1cnc(C(F)F)cc1-c1cc(N2CCOCC2)ccc1C(=O)Nc1nnc(C#CC2CC2)s1
• InChI: InChI=1S/C25H23F2N5O3S/c1-34-21-14-28-20(23(26)27)13-19(21)18-12-16(32-8-10-35-11-9-32)5-6-17(18)24(33)29-25-31-30-22(36-25)7-4-15-2-3-15/h5-6,12-15,23H,2-3,8-11H2,1H3,(H,29,31,33)
• InChIKey: LKNHDQKPVVKAHA-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 89.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.55
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
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-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-morpholin-4-ylbenzamide?

The IUPAC name of N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-morpholin-4-ylbenzamide (CID 175679762) is N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-morpholin-4-ylbenzamide.

What is the SMILES notation for N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-morpholin-4-ylbenzamide?

The canonical SMILES for N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-morpholin-4-ylbenzamide is COc1cnc(C(F)F)cc1-c1cc(N2CCOCC2)ccc1C(=O)Nc1nnc(C#CC2CC2)s1.

What is the InChIKey of N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-morpholin-4-ylbenzamide?

The InChIKey is LKNHDQKPVVKAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O3S/c1-34-21-14-28-20(23(26)27)13-19(21)18-12-16(32-8-10-35-11-9-32)5-6-17(18)24(33)29-25-31-30-22(36-25)7-4-15-2-3-15/h5-6,12-15,23H,2-3,8-11H2,1H3,(H,29,31,33).

What are the key properties of N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-morpholin-4-ylbenzamide?

N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-morpholin-4-ylbenzamide has a molecular weight of 511.55 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-morpholin-4-ylbenzamide is sourced from PubChem (CID 175679762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).