N-(6-methylpyridazin-3-yl)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid

C19H24F3N5O3S — CID 155841654

IUPACN-(6-methylpyridazin-3-yl)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NC2COC3(CCN(Cc4csc(C)n4)C3)C2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5OS.C2HF3O2/c1-12-3-4-16(21-20-12)19-14-7-17(23-9-14)5-6-22(11-17)8-15-10-24-13(2)18-15;3-2(4,5)1(6)7/h3-4,10,14H,5-9,11H2,1-2H3,(H,19,21);(H,6,7)
InChIKeyJBNHRAFNXHDSMJ-UHFFFAOYSA-N
MW459.49 g/mol
LogP3.03
Rot. Bonds4

About N-(6-methylpyridazin-3-yl)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid

N-(6-methylpyridazin-3-yl)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 155841654) has the molecular formula C19H24F3N5O3S and a molecular weight of 459.49 g/mol. Its IUPAC name is N-(6-methylpyridazin-3-yl)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(6-methylpyridazin-3-yl)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid
PubChem CID155841654
Molecular FormulaC19H24F3N5O3S
Molecular Weight459.49 g/mol
Exact Mass459.16
IUPAC NameN-(6-methylpyridazin-3-yl)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NC2COC3(CCN(Cc4csc(C)n4)C3)C2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5OS.C2HF3O2/c1-12-3-4-16(21-20-12)19-14-7-17(23-9-14)5-6-22(11-17)8-15-10-24-13(2)18-15;3-2(4,5)1(6)7/h3-4,10,14H,5-9,11H2,1-2H3,(H,19,21);(H,6,7)
InChIKeyJBNHRAFNXHDSMJ-UHFFFAOYSA-N
XLogP3.03
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(6-methylpyridazin-3-yl)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(6-methylpyridazin-3-yl)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid (CID 155841654) is N-(6-methylpyridazin-3-yl)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(6-methylpyridazin-3-yl)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(6-methylpyridazin-3-yl)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid is Cc1ccc(NC2COC3(CCN(Cc4csc(C)n4)C3)C2)nn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(6-methylpyridazin-3-yl)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is JBNHRAFNXHDSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS.C2HF3O2/c1-12-3-4-16(21-20-12)19-14-7-17(23-9-14)5-6-22(11-17)8-15-10-24-13(2)18-15;3-2(4,5)1(6)7/h3-4,10,14H,5-9,11H2,1-2H3,(H,19,21);(H,6,7).
What are the key properties of N-(6-methylpyridazin-3-yl)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid?
N-(6-methylpyridazin-3-yl)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 459.49 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methylpyridazin-3-yl)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155841654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).