5-[4-(aminomethyl)piperidin-1-yl]-2-(2-oxo-2-thiomorpholin-4-ylethyl)pyridazin-3-one;2,2,2-trifluoroacetic acid

C18H26F3N5O4S — CID 171321331

IUPAC5-[4-(aminomethyl)piperidin-1-yl]-2-(2-oxo-2-thiomorpholin-4-ylethyl)pyridazin-3-one;2,2,2-trifluoroacetic acid
SMILESNCC1CCN(c2cnn(CC(=O)N3CCSCC3)c(=O)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N5O2S.C2HF3O2/c17-10-13-1-3-19(4-2-13)14-9-15(22)21(18-11-14)12-16(23)20-5-7-24-8-6-20;3-2(4,5)1(6)7/h9,11,13H,1-8,10,12,17H2;(H,6,7)
InChIKeyRQJJVPCAEVBZGK-UHFFFAOYSA-N
MW465.50 g/mol
LogP0.63
Rot. Bonds4

About 5-[4-(aminomethyl)piperidin-1-yl]-2-(2-oxo-2-thiomorpholin-4-ylethyl)pyridazin-3-one;2,2,2-trifluoroacetic acid

5-[4-(aminomethyl)piperidin-1-yl]-2-(2-oxo-2-thiomorpholin-4-ylethyl)pyridazin-3-one;2,2,2-trifluoroacetic acid (PubChem CID 171321331) has the molecular formula C18H26F3N5O4S and a molecular weight of 465.50 g/mol. Its IUPAC name is 5-[4-(aminomethyl)piperidin-1-yl]-2-(2-oxo-2-thiomorpholin-4-ylethyl)pyridazin-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[4-(aminomethyl)piperidin-1-yl]-2-(2-oxo-2-thiomorpholin-4-ylethyl)pyridazin-3-one;2,2,2-trifluoroacetic acid
PubChem CID171321331
Molecular FormulaC18H26F3N5O4S
Molecular Weight465.50 g/mol
Exact Mass465.17
IUPAC Name5-[4-(aminomethyl)piperidin-1-yl]-2-(2-oxo-2-thiomorpholin-4-ylethyl)pyridazin-3-one;2,2,2-trifluoroacetic acid
SMILESNCC1CCN(c2cnn(CC(=O)N3CCSCC3)c(=O)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N5O2S.C2HF3O2/c17-10-13-1-3-19(4-2-13)14-9-15(22)21(18-11-14)12-16(23)20-5-7-24-8-6-20;3-2(4,5)1(6)7/h9,11,13H,1-8,10,12,17H2;(H,6,7)
InChIKeyRQJJVPCAEVBZGK-UHFFFAOYSA-N
XLogP0.63
TPSA121.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[4-(aminomethyl)piperidin-1-yl]-2-(2-oxo-2-thiomorpholin-4-ylethyl)pyridazin-3-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-pyrrolidin-1-ylpyridazin-3-one
CID 72892602
2-[4-[4-(aminomethyl)piperidin-1-yl]-6-oxopyridazin-1-yl]ethyl benzoate
CID 29257700
2-(2-oxobutyl)-5-piperazin-1-ylpyridazin-3-one;2,2,2-trifluoroacetic acid
CID 171687015
2-[2-oxo-2-[(4S)-4-phenylazepan-1-yl]ethyl]-5-pyrrolidin-1-ylpyridazin-3-one
CID 97280225
2-(2-cyclopropyl-2-oxoethyl)-5-pyrrolidin-1-ylpyridazin-3-one
CID 114396025
2-(2-ethylsulfanylethyl)-5-piperazin-1-ylpyridazin-3-one;2,2,2-trifluoroacetic acid
CID 154888488
2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1-thiomorpholin-4-ylethanone
CID 171994305
2-amino-3-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]propanoic acid
CID 114394073
2-(2-oxo-2-thiomorpholin-4-ylethyl)-6-thiomorpholin-4-ylpyridazin-3-one
CID 53371030
2-propyl-5-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyridazin-3-one
CID 53202211
5-(2-aminoethoxy)-2-(2-morpholin-4-yl-2-oxoethyl)pyridazin-3-one
CID 103222745
5-piperazin-1-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid
CID 154886410

Frequently Asked Questions

What is the IUPAC name of 5-[4-(aminomethyl)piperidin-1-yl]-2-(2-oxo-2-thiomorpholin-4-ylethyl)pyridazin-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[4-(aminomethyl)piperidin-1-yl]-2-(2-oxo-2-thiomorpholin-4-ylethyl)pyridazin-3-one;2,2,2-trifluoroacetic acid (CID 171321331) is 5-[4-(aminomethyl)piperidin-1-yl]-2-(2-oxo-2-thiomorpholin-4-ylethyl)pyridazin-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[4-(aminomethyl)piperidin-1-yl]-2-(2-oxo-2-thiomorpholin-4-ylethyl)pyridazin-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[4-(aminomethyl)piperidin-1-yl]-2-(2-oxo-2-thiomorpholin-4-ylethyl)pyridazin-3-one;2,2,2-trifluoroacetic acid is NCC1CCN(c2cnn(CC(=O)N3CCSCC3)c(=O)c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[4-(aminomethyl)piperidin-1-yl]-2-(2-oxo-2-thiomorpholin-4-ylethyl)pyridazin-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is RQJJVPCAEVBZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2S.C2HF3O2/c17-10-13-1-3-19(4-2-13)14-9-15(22)21(18-11-14)12-16(23)20-5-7-24-8-6-20;3-2(4,5)1(6)7/h9,11,13H,1-8,10,12,17H2;(H,6,7).
What are the key properties of 5-[4-(aminomethyl)piperidin-1-yl]-2-(2-oxo-2-thiomorpholin-4-ylethyl)pyridazin-3-one;2,2,2-trifluoroacetic acid?
5-[4-(aminomethyl)piperidin-1-yl]-2-(2-oxo-2-thiomorpholin-4-ylethyl)pyridazin-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 465.50 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(aminomethyl)piperidin-1-yl]-2-(2-oxo-2-thiomorpholin-4-ylethyl)pyridazin-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171321331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).