1-[4-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-[(2-methyl-3-pyridinyl)sulfanyl]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone

C26H27N7O2S2 — CID 59291724

About 1-[4-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-[(2-methyl-3-pyridinyl)sulfanyl]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone

1-[4-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-[(2-methyl-3-pyridinyl)sulfanyl]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone (PubChem CID 59291724) has the molecular formula C26H27N7O2S2 and a molecular weight of 533.68 g/mol. Its IUPAC name is 1-[4-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-[(2-methyl-3-pyridinyl)sulfanyl]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-[(2-methyl-3-pyridinyl)sulfanyl]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone
• PubChem CID: 59291724
• Molecular Formula: C26H27N7O2S2
• Molecular Weight: 533.68 g/mol
• Exact Mass: 533.17
• IUPAC Name: 1-[4-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-[(2-methyl-3-pyridinyl)sulfanyl]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(c2nsc(Nc3ncc(Sc4cccnc4C)cc3Oc3cccnc3C)n2)CC1
• InChI: InChI=1S/C26H27N7O2S2/c1-16-21(6-4-10-27-16)35-22-14-20(36-23-7-5-11-28-17(23)2)15-29-25(22)31-26-30-24(32-37-26)19-8-12-33(13-9-19)18(3)34/h4-7,10-11,14-15,19H,8-9,12-13H2,1-3H3,(H,29,30,31,32)
• InChIKey: HVLSIIKHNQFHLF-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 106.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.68
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-[(2-methyl-3-pyridinyl)sulfanyl]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-[(2-methyl-3-pyridinyl)sulfanyl]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone (CID 59291724) is 1-[4-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-[(2-methyl-3-pyridinyl)sulfanyl]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-[(2-methyl-3-pyridinyl)sulfanyl]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-[(2-methyl-3-pyridinyl)sulfanyl]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2nsc(Nc3ncc(Sc4cccnc4C)cc3Oc3cccnc3C)n2)CC1.

What is the InChIKey of 1-[4-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-[(2-methyl-3-pyridinyl)sulfanyl]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone?

The InChIKey is HVLSIIKHNQFHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O2S2/c1-16-21(6-4-10-27-16)35-22-14-20(36-23-7-5-11-28-17(23)2)15-29-25(22)31-26-30-24(32-37-26)19-8-12-33(13-9-19)18(3)34/h4-7,10-11,14-15,19H,8-9,12-13H2,1-3H3,(H,29,30,31,32).

What are the key properties of 1-[4-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-[(2-methyl-3-pyridinyl)sulfanyl]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone?

1-[4-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-[(2-methyl-3-pyridinyl)sulfanyl]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone has a molecular weight of 533.68 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-[(2-methyl-3-pyridinyl)sulfanyl]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 59291724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).