8-[(5-methyl-3-pyridinyl)methoxy]-2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)

C21H24F6N4O6S — CID 155851885

About 8-[(5-methyl-3-pyridinyl)methoxy]-2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)

8-[(5-methyl-3-pyridinyl)methoxy]-2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155851885) has the molecular formula C21H24F6N4O6S and a molecular weight of 574.50 g/mol. Its IUPAC name is 8-[(5-methyl-3-pyridinyl)methoxy]-2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 8-[(5-methyl-3-pyridinyl)methoxy]-2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155851885
• Molecular Formula: C21H24F6N4O6S
• Molecular Weight: 574.50 g/mol
• Exact Mass: 574.13
• IUPAC Name: 8-[(5-methyl-3-pyridinyl)methoxy]-2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cncc(COC2CCOC3(C2)CN(c2nnc(C)s2)C3)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H22N4O2S.2C2HF3O2/c1-12-5-14(8-18-7-12)9-22-15-3-4-23-17(6-15)10-21(11-17)16-20-19-13(2)24-16;2*3-2(4,5)1(6)7/h5,7-8,15H,3-4,6,9-11H2,1-2H3;2*(H,6,7)
• InChIKey: YUWMBOLNCRKWOM-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 134.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.50
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-[(5-methyl-3-pyridinyl)methoxy]-2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 8-[(5-methyl-3-pyridinyl)methoxy]-2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) (CID 155851885) is 8-[(5-methyl-3-pyridinyl)methoxy]-2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 8-[(5-methyl-3-pyridinyl)methoxy]-2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 8-[(5-methyl-3-pyridinyl)methoxy]-2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) is Cc1cncc(COC2CCOC3(C2)CN(c2nnc(C)s2)C3)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 8-[(5-methyl-3-pyridinyl)methoxy]-2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is YUWMBOLNCRKWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S.2C2HF3O2/c1-12-5-14(8-18-7-12)9-22-15-3-4-23-17(6-15)10-21(11-17)16-20-19-13(2)24-16;2*3-2(4,5)1(6)7/h5,7-8,15H,3-4,6,9-11H2,1-2H3;2*(H,6,7).

What are the key properties of 8-[(5-methyl-3-pyridinyl)methoxy]-2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?

8-[(5-methyl-3-pyridinyl)methoxy]-2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 574.50 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(5-methyl-3-pyridinyl)methoxy]-2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155851885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).