4-[2-(difluoromethoxy)phenyl]-N-[5-[[5-(2-hydroxypropan-2-yl)-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide

C25H23F2N5O4S — CID 163391000

About 4-[2-(difluoromethoxy)phenyl]-N-[5-[[5-(2-hydroxypropan-2-yl)-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide

4-[2-(difluoromethoxy)phenyl]-N-[5-[[5-(2-hydroxypropan-2-yl)-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide (PubChem CID 163391000) has the molecular formula C25H23F2N5O4S and a molecular weight of 527.55 g/mol. Its IUPAC name is 4-[2-(difluoromethoxy)phenyl]-N-[5-[[5-(2-hydroxypropan-2-yl)-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[2-(difluoromethoxy)phenyl]-N-[5-[[5-(2-hydroxypropan-2-yl)-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide
• PubChem CID: 163391000
• Molecular Formula: C25H23F2N5O4S
• Molecular Weight: 527.55 g/mol
• Exact Mass: 527.14
• IUPAC Name: 4-[2-(difluoromethoxy)phenyl]-N-[5-[[5-(2-hydroxypropan-2-yl)-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide
• SMILES: Cc1cc(-c2ccccc2OC(F)F)c(C(=O)Nc2nnc(OCc3ccc(C(C)(C)O)cn3)s2)cn1
• InChI: InChI=1S/C25H23F2N5O4S/c1-14-10-18(17-6-4-5-7-20(17)36-22(26)27)19(12-28-14)21(33)30-23-31-32-24(37-23)35-13-16-9-8-15(11-29-16)25(2,3)34/h4-12,22,34H,13H2,1-3H3,(H,30,31,33)
• InChIKey: IBODCXKJDYSKLI-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 119.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.55
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethoxy)phenyl]-N-[5-[[5-(2-hydroxypropan-2-yl)-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide?

The IUPAC name of 4-[2-(difluoromethoxy)phenyl]-N-[5-[[5-(2-hydroxypropan-2-yl)-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide (CID 163391000) is 4-[2-(difluoromethoxy)phenyl]-N-[5-[[5-(2-hydroxypropan-2-yl)-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide.

What is the SMILES notation for 4-[2-(difluoromethoxy)phenyl]-N-[5-[[5-(2-hydroxypropan-2-yl)-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide?

The canonical SMILES for 4-[2-(difluoromethoxy)phenyl]-N-[5-[[5-(2-hydroxypropan-2-yl)-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide is Cc1cc(-c2ccccc2OC(F)F)c(C(=O)Nc2nnc(OCc3ccc(C(C)(C)O)cn3)s2)cn1.

What is the InChIKey of 4-[2-(difluoromethoxy)phenyl]-N-[5-[[5-(2-hydroxypropan-2-yl)-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide?

The InChIKey is IBODCXKJDYSKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O4S/c1-14-10-18(17-6-4-5-7-20(17)36-22(26)27)19(12-28-14)21(33)30-23-31-32-24(37-23)35-13-16-9-8-15(11-29-16)25(2,3)34/h4-12,22,34H,13H2,1-3H3,(H,30,31,33).

What are the key properties of 4-[2-(difluoromethoxy)phenyl]-N-[5-[[5-(2-hydroxypropan-2-yl)-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide?

4-[2-(difluoromethoxy)phenyl]-N-[5-[[5-(2-hydroxypropan-2-yl)-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide has a molecular weight of 527.55 g/mol, XLogP of 4.96, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(difluoromethoxy)phenyl]-N-[5-[[5-(2-hydroxypropan-2-yl)-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 163391000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).