11-(6-methylpyridazin-3-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)

C23H29F6N5O5S — CID 155869085

About 11-(6-methylpyridazin-3-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)

11-(6-methylpyridazin-3-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155869085) has the molecular formula C23H29F6N5O5S and a molecular weight of 601.57 g/mol. Its IUPAC name is 11-(6-methylpyridazin-3-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 11-(6-methylpyridazin-3-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155869085
• Molecular Formula: C23H29F6N5O5S
• Molecular Weight: 601.57 g/mol
• Exact Mass: 601.18
• IUPAC Name: 11-(6-methylpyridazin-3-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ccc(N2CCOCC3(CCCN(Cc4csc(C)n4)C3)C2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H27N5OS.2C2HF3O2/c1-15-4-5-18(22-21-15)24-8-9-25-14-19(13-24)6-3-7-23(12-19)10-17-11-26-16(2)20-17;2*3-2(4,5)1(6)7/h4-5,11H,3,6-10,12-14H2,1-2H3;2*(H,6,7)
• InChIKey: YLPGWNGXROBXOD-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 128.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.57
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 11-(6-methylpyridazin-3-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 11-(6-methylpyridazin-3-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) (CID 155869085) is 11-(6-methylpyridazin-3-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 11-(6-methylpyridazin-3-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 11-(6-methylpyridazin-3-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(N2CCOCC3(CCCN(Cc4csc(C)n4)C3)C2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 11-(6-methylpyridazin-3-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is YLPGWNGXROBXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5OS.2C2HF3O2/c1-15-4-5-18(22-21-15)24-8-9-25-14-19(13-24)6-3-7-23(12-19)10-17-11-26-16(2)20-17;2*3-2(4,5)1(6)7/h4-5,11H,3,6-10,12-14H2,1-2H3;2*(H,6,7).

What are the key properties of 11-(6-methylpyridazin-3-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?

11-(6-methylpyridazin-3-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 601.57 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(6-methylpyridazin-3-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155869085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).