(3S,5S)-7-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(pyridin-3-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)

C20H22F6N4O6S — CID 155826260

About (3S,5S)-7-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(pyridin-3-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)

(3S,5S)-7-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(pyridin-3-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155826260) has the molecular formula C20H22F6N4O6S and a molecular weight of 560.47 g/mol. Its IUPAC name is (3S,5S)-7-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(pyridin-3-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3S,5S)-7-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(pyridin-3-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155826260
• Molecular Formula: C20H22F6N4O6S
• Molecular Weight: 560.47 g/mol
• Exact Mass: 560.12
• IUPAC Name: (3S,5S)-7-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(pyridin-3-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1nnc(N2CC[C@]3(C[C@H](OCc4cccnc4)CO3)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H20N4O2S.2C2HF3O2/c1-12-18-19-15(23-12)20-6-4-16(11-20)7-14(10-22-16)21-9-13-3-2-5-17-8-13;2*3-2(4,5)1(6)7/h2-3,5,8,14H,4,6-7,9-11H2,1H3;2*(H,6,7)/t14-,16-;;/m0../s1
• InChIKey: TTWDOBRTSXTSDS-UQUANJBCSA-N
• XLogP: 3.46
• TPSA: 134.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.47
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-7-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(pyridin-3-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3S,5S)-7-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(pyridin-3-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) (CID 155826260) is (3S,5S)-7-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(pyridin-3-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3S,5S)-7-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(pyridin-3-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3S,5S)-7-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(pyridin-3-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) is Cc1nnc(N2CC[C@]3(C[C@H](OCc4cccnc4)CO3)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (3S,5S)-7-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(pyridin-3-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is TTWDOBRTSXTSDS-UQUANJBCSA-N. The full InChI is InChI=1S/C16H20N4O2S.2C2HF3O2/c1-12-18-19-15(23-12)20-6-4-16(11-20)7-14(10-22-16)21-9-13-3-2-5-17-8-13;2*3-2(4,5)1(6)7/h2-3,5,8,14H,4,6-7,9-11H2,1H3;2*(H,6,7)/t14-,16-;;/m0../s1.

What are the key properties of (3S,5S)-7-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(pyridin-3-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)?

(3S,5S)-7-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(pyridin-3-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 560.47 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S)-7-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(pyridin-3-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155826260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).