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

C24H29N5O4S2 — CID 67487218

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

3-(1,4-dioxaspiro[4.5]decan-3-yl)-N-[5-(2-methoxyethylsulfanyl)-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]-1,2,4-thiadiazol-5-amine (PubChem CID 67487218) has the molecular formula C24H29N5O4S2 and a molecular weight of 515.66 g/mol. Its IUPAC name is 3-(1,4-dioxaspiro[4.5]decan-3-yl)-N-[5-(2-methoxyethylsulfanyl)-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

• Compound Name: 3-(1,4-dioxaspiro[4.5]decan-3-yl)-N-[5-(2-methoxyethylsulfanyl)-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]-1,2,4-thiadiazol-5-amine
• PubChem CID: 67487218
• Molecular Formula: C24H29N5O4S2
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.17
• IUPAC Name: 3-(1,4-dioxaspiro[4.5]decan-3-yl)-N-[5-(2-methoxyethylsulfanyl)-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]-1,2,4-thiadiazol-5-amine
• SMILES: COCCSc1cnc(Nc2nc(C3COC4(CCCCC4)O3)ns2)c(Oc2cccnc2C)c1
• InChI: InChI=1S/C24H29N5O4S2/c1-16-18(7-6-10-25-16)32-19-13-17(34-12-11-30-2)14-26-21(19)27-23-28-22(29-35-23)20-15-31-24(33-20)8-4-3-5-9-24/h6-7,10,13-14,20H,3-5,8-9,11-12,15H2,1-2H3,(H,26,27,28,29)
• InChIKey: DZQVGCQZEDYRRK-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 100.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	515.66
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-(1,4-dioxaspiro[4.5]decan-3-yl)-N-[5-(2-methoxyethylsulfanyl)-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]-1,2,4-thiadiazol-5-amine (CID 67487218) is 3-(1,4-dioxaspiro[4.5]decan-3-yl)-N-[5-(2-methoxyethylsulfanyl)-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]-1,2,4-thiadiazol-5-amine.

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

The canonical SMILES for 3-(1,4-dioxaspiro[4.5]decan-3-yl)-N-[5-(2-methoxyethylsulfanyl)-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]-1,2,4-thiadiazol-5-amine is COCCSc1cnc(Nc2nc(C3COC4(CCCCC4)O3)ns2)c(Oc2cccnc2C)c1.

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

The InChIKey is DZQVGCQZEDYRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O4S2/c1-16-18(7-6-10-25-16)32-19-13-17(34-12-11-30-2)14-26-21(19)27-23-28-22(29-35-23)20-15-31-24(33-20)8-4-3-5-9-24/h6-7,10,13-14,20H,3-5,8-9,11-12,15H2,1-2H3,(H,26,27,28,29).

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

3-(1,4-dioxaspiro[4.5]decan-3-yl)-N-[5-(2-methoxyethylsulfanyl)-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 515.66 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,4-dioxaspiro[4.5]decan-3-yl)-N-[5-(2-methoxyethylsulfanyl)-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 67487218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).