1-[3-methoxy-4-[(1R)-1-pyridin-3-ylethoxy]phenyl]-2-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)ethanone

C23H20N4O3S — CID 160931970

About 1-[3-methoxy-4-[(1R)-1-pyridin-3-ylethoxy]phenyl]-2-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)ethanone

1-[3-methoxy-4-[(1R)-1-pyridin-3-ylethoxy]phenyl]-2-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)ethanone (PubChem CID 160931970) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is 1-[3-methoxy-4-[(1R)-1-pyridin-3-ylethoxy]phenyl]-2-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)ethanone.

Molecular Properties

• Compound Name: 1-[3-methoxy-4-[(1R)-1-pyridin-3-ylethoxy]phenyl]-2-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)ethanone
• PubChem CID: 160931970
• Molecular Formula: C23H20N4O3S
• Molecular Weight: 432.51 g/mol
• Exact Mass: 432.13
• IUPAC Name: 1-[3-methoxy-4-[(1R)-1-pyridin-3-ylethoxy]phenyl]-2-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)ethanone
• SMILES: COc1cc(C(=O)Cc2nnc(-c3ccncc3)s2)ccc1O[C@H](C)c1cccnc1
• InChI: InChI=1S/C23H20N4O3S/c1-15(18-4-3-9-25-14-18)30-20-6-5-17(12-21(20)29-2)19(28)13-22-26-27-23(31-22)16-7-10-24-11-8-16/h3-12,14-15H,13H2,1-2H3/t15-/m1/s1
• InChIKey: STJMSQPHSGLSCX-OAHLLOKOSA-N
• XLogP: 4.57
• TPSA: 87.09 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.51
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-4-[(1R)-1-pyridin-3-ylethoxy]phenyl]-2-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)ethanone?

The IUPAC name of 1-[3-methoxy-4-[(1R)-1-pyridin-3-ylethoxy]phenyl]-2-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)ethanone (CID 160931970) is 1-[3-methoxy-4-[(1R)-1-pyridin-3-ylethoxy]phenyl]-2-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)ethanone.

What is the SMILES notation for 1-[3-methoxy-4-[(1R)-1-pyridin-3-ylethoxy]phenyl]-2-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)ethanone?

The canonical SMILES for 1-[3-methoxy-4-[(1R)-1-pyridin-3-ylethoxy]phenyl]-2-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)ethanone is COc1cc(C(=O)Cc2nnc(-c3ccncc3)s2)ccc1O[C@H](C)c1cccnc1.

What is the InChIKey of 1-[3-methoxy-4-[(1R)-1-pyridin-3-ylethoxy]phenyl]-2-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)ethanone?

The InChIKey is STJMSQPHSGLSCX-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H20N4O3S/c1-15(18-4-3-9-25-14-18)30-20-6-5-17(12-21(20)29-2)19(28)13-22-26-27-23(31-22)16-7-10-24-11-8-16/h3-12,14-15H,13H2,1-2H3/t15-/m1/s1.

What are the key properties of 1-[3-methoxy-4-[(1R)-1-pyridin-3-ylethoxy]phenyl]-2-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)ethanone?

1-[3-methoxy-4-[(1R)-1-pyridin-3-ylethoxy]phenyl]-2-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)ethanone has a molecular weight of 432.51 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-methoxy-4-[(1R)-1-pyridin-3-ylethoxy]phenyl]-2-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)ethanone is sourced from PubChem (CID 160931970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).