2-[[1-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one

C15H18F3N5O2S — CID 171690363

IUPAC2-[[1-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one
SMILESCOCc1nsc(N2CCC(Cn3nc(C(F)(F)F)ccc3=O)CC2)n1
InChIInChI=1S/C15H18F3N5O2S/c1-25-9-12-19-14(26-21-12)22-6-4-10(5-7-22)8-23-13(24)3-2-11(20-23)15(16,17)18/h2-3,10H,4-9H2,1H3
InChIKeyRIFLJNGXESWOCJ-UHFFFAOYSA-N
MW389.40 g/mol
LogP2.18
Rot. Bonds5

About 2-[[1-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one

2-[[1-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one (PubChem CID 171690363) has the molecular formula C15H18F3N5O2S and a molecular weight of 389.40 g/mol. Its IUPAC name is 2-[[1-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[[1-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one
PubChem CID171690363
Molecular FormulaC15H18F3N5O2S
Molecular Weight389.40 g/mol
Exact Mass389.11
IUPAC Name2-[[1-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one
SMILESCOCc1nsc(N2CCC(Cn3nc(C(F)(F)F)ccc3=O)CC2)n1
InChIInChI=1S/C15H18F3N5O2S/c1-25-9-12-19-14(26-21-12)22-6-4-10(5-7-22)8-23-13(24)3-2-11(20-23)15(16,17)18/h2-3,10H,4-9H2,1H3
InChIKeyRIFLJNGXESWOCJ-UHFFFAOYSA-N
XLogP2.18
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 2-[[1-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one (CID 171690363) is 2-[[1-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 2-[[1-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 2-[[1-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one is COCc1nsc(N2CCC(Cn3nc(C(F)(F)F)ccc3=O)CC2)n1.
What is the InChIKey of 2-[[1-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one?
The InChIKey is RIFLJNGXESWOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N5O2S/c1-25-9-12-19-14(26-21-12)22-6-4-10(5-7-22)8-23-13(24)3-2-11(20-23)15(16,17)18/h2-3,10H,4-9H2,1H3.
What are the key properties of 2-[[1-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one?
2-[[1-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one has a molecular weight of 389.40 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 171690363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).