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

C22H15F2N5O2S — CID 176600294

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

N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-isocyanobenzamide (PubChem CID 176600294) has the molecular formula C22H15F2N5O2S and a molecular weight of 451.46 g/mol. Its IUPAC name is N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-isocyanobenzamide.

Molecular Properties

• Compound Name: N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-isocyanobenzamide
• PubChem CID: 176600294
• Molecular Formula: C22H15F2N5O2S
• Molecular Weight: 451.46 g/mol
• Exact Mass: 451.09
• IUPAC Name: N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-isocyanobenzamide
• SMILES: [C-]#[N+]c1ccc(C(=O)Nc2nnc(C#CC3CC3)s2)c(-c2cc(C(F)F)ncc2OC)c1
• InChI: InChI=1S/C22H15F2N5O2S/c1-25-13-6-7-14(15(9-13)16-10-17(20(23)24)26-11-18(16)31-2)21(30)27-22-29-28-19(32-22)8-5-12-3-4-12/h6-7,9-12,20H,3-4H2,2H3,(H,27,29,30)
• InChIKey: CLBPRXMMXYMQDG-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 81.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.46
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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-isocyanobenzamide?

The IUPAC name of N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-isocyanobenzamide (CID 176600294) is N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-isocyanobenzamide.

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

The canonical SMILES for N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-isocyanobenzamide is [C-]#[N+]c1ccc(C(=O)Nc2nnc(C#CC3CC3)s2)c(-c2cc(C(F)F)ncc2OC)c1.

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

The InChIKey is CLBPRXMMXYMQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2N5O2S/c1-25-13-6-7-14(15(9-13)16-10-17(20(23)24)26-11-18(16)31-2)21(30)27-22-29-28-19(32-22)8-5-12-3-4-12/h6-7,9-12,20H,3-4H2,2H3,(H,27,29,30).

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

N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-isocyanobenzamide has a molecular weight of 451.46 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-isocyanobenzamide is sourced from PubChem (CID 176600294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).