3-(1,4-dioxaspiro[4.5]decan-3-yl)-N-[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-1,2,4-thiadiazol-5-amine;tris((1S)-1-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]ethane-1,2-diol);trihydrochloride

C86H83Cl3N24O12S8 — CID 158978277

About 3-(1,4-dioxaspiro[4.5]decan-3-yl)-N-[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-1,2,4-thiadiazol-5-amine;tris((1S)-1-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]ethane-1,2-diol);trihydrochloride

3-(1,4-dioxaspiro[4.5]decan-3-yl)-N-[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-1,2,4-thiadiazol-5-amine;tris((1S)-1-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]ethane-1,2-diol);trihydrochloride (PubChem CID 158978277) has the molecular formula C86H83Cl3N24O12S8 and a molecular weight of 2007.66 g/mol. Its IUPAC name is 3-(1,4-dioxaspiro[4.5]decan-3-yl)-N-[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-1,2,4-thiadiazol-5-amine;tris((1S)-1-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]ethane-1,2-diol);trihydrochloride.

Molecular Properties

• Compound Name: 3-(1,4-dioxaspiro[4.5]decan-3-yl)-N-[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-1,2,4-thiadiazol-5-amine;tris((1S)-1-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]ethane-1,2-diol);trihydrochloride
• PubChem CID: 158978277
• Molecular Formula: C86H83Cl3N24O12S8
• Molecular Weight: 2007.66 g/mol
• Exact Mass: 2004.35
• IUPAC Name: 3-(1,4-dioxaspiro[4.5]decan-3-yl)-N-[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-1,2,4-thiadiazol-5-amine;tris((1S)-1-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]ethane-1,2-diol);trihydrochloride
• SMILES: Cc1ncccc1Oc1cc(Sc2ccccn2)cnc1Nc1nc(C2COC3(CCCCC3)O2)ns1.Cc1ncccc1Oc1cc(Sc2ccccn2)cnc1Nc1nc([C@H](O)CO)ns1.Cc1ncccc1Oc1cc(Sc2ccccn2)cnc1Nc1nc([C@H](O)CO)ns1.Cc1ncccc1Oc1cc(Sc2ccccn2)cnc1Nc1nc([C@H](O)CO)ns1.Cl.Cl.Cl
• InChI: InChI=1S/C26H26N6O3S2.3C20H18N6O3S2.3ClH/c1-17-19(8-7-13-27-17)34-20-14-18(36-22-9-3-6-12-28-22)15-29-23(20)30-25-31-24(32-37-25)21-16-33-26(35-21)10-4-2-5-11-26;3*1-12-15(5-4-8-21-12)29-16-9-13(30-17-6-2-3-7-22-17)10-23-19(16)25-20-24-18(26-31-20)14(28)11-27;;;/h3,6-9,12-15,21H,2,4-5,10-11,16H2,1H3,(H,29,30,31,32);3*2-10,14,27-28H,11H2,1H3,(H,23,24,25,26);3*1H/t;3*14-;;;/m.111.../s1
• InChIKey: KKXQMOXWSMAVMW-QFYYIXMPSA-N
• XLogP: 18.97
• TPSA: 482.68 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 44
• Rotatable Bonds: 31
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2007.66
LogP ≤ 5	18.97
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	44

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxaspiro[4.5]decan-3-yl)-N-[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-1,2,4-thiadiazol-5-amine;tris((1S)-1-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]ethane-1,2-diol);trihydrochloride?

The IUPAC name of 3-(1,4-dioxaspiro[4.5]decan-3-yl)-N-[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-1,2,4-thiadiazol-5-amine;tris((1S)-1-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]ethane-1,2-diol);trihydrochloride (CID 158978277) is 3-(1,4-dioxaspiro[4.5]decan-3-yl)-N-[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-1,2,4-thiadiazol-5-amine;tris((1S)-1-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]ethane-1,2-diol);trihydrochloride.

What is the SMILES notation for 3-(1,4-dioxaspiro[4.5]decan-3-yl)-N-[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-1,2,4-thiadiazol-5-amine;tris((1S)-1-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]ethane-1,2-diol);trihydrochloride?

The canonical SMILES for 3-(1,4-dioxaspiro[4.5]decan-3-yl)-N-[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-1,2,4-thiadiazol-5-amine;tris((1S)-1-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]ethane-1,2-diol);trihydrochloride is Cc1ncccc1Oc1cc(Sc2ccccn2)cnc1Nc1nc(C2COC3(CCCCC3)O2)ns1.Cc1ncccc1Oc1cc(Sc2ccccn2)cnc1Nc1nc([C@H](O)CO)ns1.Cc1ncccc1Oc1cc(Sc2ccccn2)cnc1Nc1nc([C@H](O)CO)ns1.Cc1ncccc1Oc1cc(Sc2ccccn2)cnc1Nc1nc([C@H](O)CO)ns1.Cl.Cl.Cl.

What is the InChIKey of 3-(1,4-dioxaspiro[4.5]decan-3-yl)-N-[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-1,2,4-thiadiazol-5-amine;tris((1S)-1-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]ethane-1,2-diol);trihydrochloride?

The InChIKey is KKXQMOXWSMAVMW-QFYYIXMPSA-N. The full InChI is InChI=1S/C26H26N6O3S2.3C20H18N6O3S2.3ClH/c1-17-19(8-7-13-27-17)34-20-14-18(36-22-9-3-6-12-28-22)15-29-23(20)30-25-31-24(32-37-25)21-16-33-26(35-21)10-4-2-5-11-26;3*1-12-15(5-4-8-21-12)29-16-9-13(30-17-6-2-3-7-22-17)10-23-19(16)25-20-24-18(26-31-20)14(28)11-27;;;/h3,6-9,12-15,21H,2,4-5,10-11,16H2,1H3,(H,29,30,31,32);3*2-10,14,27-28H,11H2,1H3,(H,23,24,25,26);3*1H/t;3*14-;;;/m.111.../s1.

What are the key properties of 3-(1,4-dioxaspiro[4.5]decan-3-yl)-N-[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-1,2,4-thiadiazol-5-amine;tris((1S)-1-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]ethane-1,2-diol);trihydrochloride?

3-(1,4-dioxaspiro[4.5]decan-3-yl)-N-[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-1,2,4-thiadiazol-5-amine;tris((1S)-1-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]ethane-1,2-diol);trihydrochloride has a molecular weight of 2007.66 g/mol, XLogP of 18.97, 31 rotatable bonds, 10 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,4-dioxaspiro[4.5]decan-3-yl)-N-[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-1,2,4-thiadiazol-5-amine;tris((1S)-1-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]ethane-1,2-diol);trihydrochloride is sourced from PubChem (CID 158978277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).