4-(6-methylpyridazin-3-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

C20H26F3N5O3S — CID 155855441

IUPAC4-(6-methylpyridazin-3-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCc1ccc(N2CCOC3(CCCN(Cc4csc(C)n4)C3)C2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N5OS.C2HF3O2/c1-14-4-5-17(21-20-14)23-8-9-24-18(13-23)6-3-7-22(12-18)10-16-11-25-15(2)19-16;3-2(4,5)1(6)7/h4-5,11H,3,6-10,12-13H2,1-2H3;(H,6,7)
InChIKeyQLQSVTWIUBKCLY-UHFFFAOYSA-N
MW473.52 g/mol
LogP3.05
Rot. Bonds3

About 4-(6-methylpyridazin-3-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

4-(6-methylpyridazin-3-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 155855441) has the molecular formula C20H26F3N5O3S and a molecular weight of 473.52 g/mol. Its IUPAC name is 4-(6-methylpyridazin-3-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(6-methylpyridazin-3-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID155855441
Molecular FormulaC20H26F3N5O3S
Molecular Weight473.52 g/mol
Exact Mass473.17
IUPAC Name4-(6-methylpyridazin-3-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCc1ccc(N2CCOC3(CCCN(Cc4csc(C)n4)C3)C2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N5OS.C2HF3O2/c1-14-4-5-17(21-20-14)23-8-9-24-18(13-23)6-3-7-22(12-18)10-16-11-25-15(2)19-16;3-2(4,5)1(6)7/h4-5,11H,3,6-10,12-13H2,1-2H3;(H,6,7)
InChIKeyQLQSVTWIUBKCLY-UHFFFAOYSA-N
XLogP3.05
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(6-methylpyridazin-3-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(6-methylpyridazin-3-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 155855441) is 4-(6-methylpyridazin-3-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(6-methylpyridazin-3-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(6-methylpyridazin-3-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is Cc1ccc(N2CCOC3(CCCN(Cc4csc(C)n4)C3)C2)nn1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(6-methylpyridazin-3-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is QLQSVTWIUBKCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5OS.C2HF3O2/c1-14-4-5-17(21-20-14)23-8-9-24-18(13-23)6-3-7-22(12-18)10-16-11-25-15(2)19-16;3-2(4,5)1(6)7/h4-5,11H,3,6-10,12-13H2,1-2H3;(H,6,7).
What are the key properties of 4-(6-methylpyridazin-3-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
4-(6-methylpyridazin-3-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 473.52 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methylpyridazin-3-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155855441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).