6-methyl-N-[[7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyridazin-3-amine;2,2,2-trifluoroacetic acid

C21H28F3N5O4S — CID 155840347

About 6-methyl-N-[[7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyridazin-3-amine;2,2,2-trifluoroacetic acid

6-methyl-N-[[7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyridazin-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 155840347) has the molecular formula C21H28F3N5O4S and a molecular weight of 503.55 g/mol. Its IUPAC name is 6-methyl-N-[[7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyridazin-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 6-methyl-N-[[7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyridazin-3-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 155840347
• Molecular Formula: C21H28F3N5O4S
• Molecular Weight: 503.55 g/mol
• Exact Mass: 503.18
• IUPAC Name: 6-methyl-N-[[7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyridazin-3-amine;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(NCC2COC3(COCCN(Cc4csc(C)n4)C3)C2)nn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H27N5O2S.C2HF3O2/c1-14-3-4-18(23-22-14)20-8-16-7-19(26-10-16)12-24(5-6-25-13-19)9-17-11-27-15(2)21-17;3-2(4,5)1(6)7/h3-4,11,16H,5-10,12-13H2,1-2H3,(H,20,23);(H,6,7)
• InChIKey: LSTXSESXLAXUBJ-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 109.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.55
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[[7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyridazin-3-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of 6-methyl-N-[[7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyridazin-3-amine;2,2,2-trifluoroacetic acid (CID 155840347) is 6-methyl-N-[[7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyridazin-3-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 6-methyl-N-[[7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyridazin-3-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 6-methyl-N-[[7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyridazin-3-amine;2,2,2-trifluoroacetic acid is Cc1ccc(NCC2COC3(COCCN(Cc4csc(C)n4)C3)C2)nn1.O=C(O)C(F)(F)F.

What is the InChIKey of 6-methyl-N-[[7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyridazin-3-amine;2,2,2-trifluoroacetic acid?

The InChIKey is LSTXSESXLAXUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2S.C2HF3O2/c1-14-3-4-18(23-22-14)20-8-16-7-19(26-10-16)12-24(5-6-25-13-19)9-17-11-27-15(2)21-17;3-2(4,5)1(6)7/h3-4,11,16H,5-10,12-13H2,1-2H3,(H,20,23);(H,6,7).

What are the key properties of 6-methyl-N-[[7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyridazin-3-amine;2,2,2-trifluoroacetic acid?

6-methyl-N-[[7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyridazin-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 503.55 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-N-[[7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyridazin-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155840347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).