3-(1,4-dioxaspiro[4.5]decan-3-yl)-N-[3-(2-ethylpyrazol-3-yl)oxy-5-pyridin-2-ylsulfanyl-2-pyridinyl]-1,2,4-thiadiazol-5-amine

C25H27N7O3S2 — CID 67486730

About 3-(1,4-dioxaspiro[4.5]decan-3-yl)-N-[3-(2-ethylpyrazol-3-yl)oxy-5-pyridin-2-ylsulfanyl-2-pyridinyl]-1,2,4-thiadiazol-5-amine

3-(1,4-dioxaspiro[4.5]decan-3-yl)-N-[3-(2-ethylpyrazol-3-yl)oxy-5-pyridin-2-ylsulfanyl-2-pyridinyl]-1,2,4-thiadiazol-5-amine (PubChem CID 67486730) has the molecular formula C25H27N7O3S2 and a molecular weight of 537.67 g/mol. Its IUPAC name is 3-(1,4-dioxaspiro[4.5]decan-3-yl)-N-[3-(2-ethylpyrazol-3-yl)oxy-5-pyridin-2-ylsulfanyl-2-pyridinyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

• Compound Name: 3-(1,4-dioxaspiro[4.5]decan-3-yl)-N-[3-(2-ethylpyrazol-3-yl)oxy-5-pyridin-2-ylsulfanyl-2-pyridinyl]-1,2,4-thiadiazol-5-amine
• PubChem CID: 67486730
• Molecular Formula: C25H27N7O3S2
• Molecular Weight: 537.67 g/mol
• Exact Mass: 537.16
• IUPAC Name: 3-(1,4-dioxaspiro[4.5]decan-3-yl)-N-[3-(2-ethylpyrazol-3-yl)oxy-5-pyridin-2-ylsulfanyl-2-pyridinyl]-1,2,4-thiadiazol-5-amine
• SMILES: CCn1nccc1Oc1cc(Sc2ccccn2)cnc1Nc1nc(C2COC3(CCCCC3)O2)ns1
• InChI: InChI=1S/C25H27N7O3S2/c1-2-32-21(9-13-28-32)34-18-14-17(36-20-8-4-7-12-26-20)15-27-22(18)29-24-30-23(31-37-24)19-16-33-25(35-19)10-5-3-6-11-25/h4,7-9,12-15,19H,2-3,5-6,10-11,16H2,1H3,(H,27,29,30,31)
• InChIKey: AYRHFQSGRJEBGO-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 109.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	537.67
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxaspiro[4.5]decan-3-yl)-N-[3-(2-ethylpyrazol-3-yl)oxy-5-pyridin-2-ylsulfanyl-2-pyridinyl]-1,2,4-thiadiazol-5-amine?

The IUPAC name of 3-(1,4-dioxaspiro[4.5]decan-3-yl)-N-[3-(2-ethylpyrazol-3-yl)oxy-5-pyridin-2-ylsulfanyl-2-pyridinyl]-1,2,4-thiadiazol-5-amine (CID 67486730) is 3-(1,4-dioxaspiro[4.5]decan-3-yl)-N-[3-(2-ethylpyrazol-3-yl)oxy-5-pyridin-2-ylsulfanyl-2-pyridinyl]-1,2,4-thiadiazol-5-amine.

What is the SMILES notation for 3-(1,4-dioxaspiro[4.5]decan-3-yl)-N-[3-(2-ethylpyrazol-3-yl)oxy-5-pyridin-2-ylsulfanyl-2-pyridinyl]-1,2,4-thiadiazol-5-amine?

The canonical SMILES for 3-(1,4-dioxaspiro[4.5]decan-3-yl)-N-[3-(2-ethylpyrazol-3-yl)oxy-5-pyridin-2-ylsulfanyl-2-pyridinyl]-1,2,4-thiadiazol-5-amine is CCn1nccc1Oc1cc(Sc2ccccn2)cnc1Nc1nc(C2COC3(CCCCC3)O2)ns1.

What is the InChIKey of 3-(1,4-dioxaspiro[4.5]decan-3-yl)-N-[3-(2-ethylpyrazol-3-yl)oxy-5-pyridin-2-ylsulfanyl-2-pyridinyl]-1,2,4-thiadiazol-5-amine?

The InChIKey is AYRHFQSGRJEBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O3S2/c1-2-32-21(9-13-28-32)34-18-14-17(36-20-8-4-7-12-26-20)15-27-22(18)29-24-30-23(31-37-24)19-16-33-25(35-19)10-5-3-6-11-25/h4,7-9,12-15,19H,2-3,5-6,10-11,16H2,1H3,(H,27,29,30,31).

What are the key properties of 3-(1,4-dioxaspiro[4.5]decan-3-yl)-N-[3-(2-ethylpyrazol-3-yl)oxy-5-pyridin-2-ylsulfanyl-2-pyridinyl]-1,2,4-thiadiazol-5-amine?

3-(1,4-dioxaspiro[4.5]decan-3-yl)-N-[3-(2-ethylpyrazol-3-yl)oxy-5-pyridin-2-ylsulfanyl-2-pyridinyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 537.67 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,4-dioxaspiro[4.5]decan-3-yl)-N-[3-(2-ethylpyrazol-3-yl)oxy-5-pyridin-2-ylsulfanyl-2-pyridinyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 67486730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).