2-methoxy-1-[4-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone;dihydrochloride

C26H29Cl2N7O3S2 — CID 68710758

About 2-methoxy-1-[4-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone;dihydrochloride

2-methoxy-1-[4-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone;dihydrochloride (PubChem CID 68710758) has the molecular formula C26H29Cl2N7O3S2 and a molecular weight of 622.60 g/mol. Its IUPAC name is 2-methoxy-1-[4-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone;dihydrochloride.

Molecular Properties

• Compound Name: 2-methoxy-1-[4-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone;dihydrochloride
• PubChem CID: 68710758
• Molecular Formula: C26H29Cl2N7O3S2
• Molecular Weight: 622.60 g/mol
• Exact Mass: 621.12
• IUPAC Name: 2-methoxy-1-[4-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone;dihydrochloride
• SMILES: COCC(=O)N1CCC(c2nsc(Nc3ncc(Sc4ccccn4)cc3Oc3cccnc3C)n2)CC1.Cl.Cl
• InChI: InChI=1S/C26H27N7O3S2.2ClH/c1-17-20(6-5-11-27-17)36-21-14-19(37-22-7-3-4-10-28-22)15-29-25(21)31-26-30-24(32-38-26)18-8-12-33(13-9-18)23(34)16-35-2;;/h3-7,10-11,14-15,18H,8-9,12-13,16H2,1-2H3,(H,29,30,31,32);2*1H
• InChIKey: NFMOLNBXOXZLBY-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 115.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	622.60
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-methoxy-1-[4-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone;dihydrochloride (CID 68710758) is 2-methoxy-1-[4-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone;dihydrochloride.

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

The canonical SMILES for 2-methoxy-1-[4-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone;dihydrochloride is COCC(=O)N1CCC(c2nsc(Nc3ncc(Sc4ccccn4)cc3Oc3cccnc3C)n2)CC1.Cl.Cl.

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

The InChIKey is NFMOLNBXOXZLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O3S2.2ClH/c1-17-20(6-5-11-27-17)36-21-14-19(37-22-7-3-4-10-28-22)15-29-25(21)31-26-30-24(32-38-26)18-8-12-33(13-9-18)23(34)16-35-2;;/h3-7,10-11,14-15,18H,8-9,12-13,16H2,1-2H3,(H,29,30,31,32);2*1H.

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

2-methoxy-1-[4-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone;dihydrochloride has a molecular weight of 622.60 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-1-[4-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 68710758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).