N-[[2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

C19H22F6N6O5S — CID 155830548

About N-[[2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

N-[[2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155830548) has the molecular formula C19H22F6N6O5S and a molecular weight of 560.48 g/mol. Its IUPAC name is N-[[2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[[2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155830548
• Molecular Formula: C19H22F6N6O5S
• Molecular Weight: 560.48 g/mol
• Exact Mass: 560.13
• IUPAC Name: N-[[2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1nnc(N2CC3(CCC(CNc4ncccn4)CO3)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H20N6OS.2C2HF3O2/c1-11-19-20-14(23-11)21-9-15(10-21)4-3-12(8-22-15)7-18-13-16-5-2-6-17-13;2*3-2(4,5)1(6)7/h2,5-6,12H,3-4,7-10H2,1H3,(H,16,17,18);2*(H,6,7)
• InChIKey: SXGFLJHTGPRZON-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 150.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.48
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[[2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[[2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 155830548) is N-[[2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[[2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[[2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is Cc1nnc(N2CC3(CCC(CNc4ncccn4)CO3)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[[2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is SXGFLJHTGPRZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6OS.2C2HF3O2/c1-11-19-20-14(23-11)21-9-15(10-21)4-3-12(8-22-15)7-18-13-16-5-2-6-17-13;2*3-2(4,5)1(6)7/h2,5-6,12H,3-4,7-10H2,1H3,(H,16,17,18);2*(H,6,7).

What are the key properties of N-[[2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

N-[[2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 560.48 g/mol, XLogP of 3.00, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155830548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).