2-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one

C12H16N6O2S — CID 114397337

IUPAC2-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one
SMILESCOC1CCN(c2cnn(Cc3nnc(N)s3)c(=O)c2)C1
InChIInChI=1S/C12H16N6O2S/c1-20-9-2-3-17(6-9)8-4-11(19)18(14-5-8)7-10-15-16-12(13)21-10/h4-5,9H,2-3,6-7H2,1H3,(H2,13,16)
InChIKeyRGLKOMOAPQEIAE-UHFFFAOYSA-N
MW308.37 g/mol
LogP-0.05
Rot. Bonds4

About 2-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one

2-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one (PubChem CID 114397337) has the molecular formula C12H16N6O2S and a molecular weight of 308.37 g/mol. Its IUPAC name is 2-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one.

Molecular Properties

Compound Name2-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one
PubChem CID114397337
Molecular FormulaC12H16N6O2S
Molecular Weight308.37 g/mol
Exact Mass308.11
IUPAC Name2-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one
SMILESCOC1CCN(c2cnn(Cc3nnc(N)s3)c(=O)c2)C1
InChIInChI=1S/C12H16N6O2S/c1-20-9-2-3-17(6-9)8-4-11(19)18(14-5-8)7-10-15-16-12(13)21-10/h4-5,9H,2-3,6-7H2,1H3,(H2,13,16)
InChIKeyRGLKOMOAPQEIAE-UHFFFAOYSA-N
XLogP-0.05
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(2R)-2-aminopropyl]-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one
CID 104920927
2-amino-3-[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]propanamide
CID 114394188
2-(3-bromopropyl)-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one
CID 114394487
2-(3-hydroxybutyl)-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one
CID 114396739
2-(3-amino-2-methylpropyl)-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one
CID 114393796
methyl 3-[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]propanoate
CID 114394179
2-(5-hydroxyhexyl)-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one
CID 114397171
5-(3-methoxypyrrolidin-1-yl)-2-[[(2R)-pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 102819951
propan-2-yl 2-[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]acetate
CID 114394176
potassium trifluoro-[[4-(4-methoxypiperidin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide
CID 114398775
2-(2-azidoethyl)-5-(4-methoxypiperidin-1-yl)pyridazin-3-one
CID 114396859
2-[2-(chloromethyl)prop-2-enyl]-5-(4-methoxypiperidin-1-yl)pyridazin-3-one
CID 103065891

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one?
The IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one (CID 114397337) is 2-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one.
What is the SMILES notation for 2-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one?
The canonical SMILES for 2-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one is COC1CCN(c2cnn(Cc3nnc(N)s3)c(=O)c2)C1.
What is the InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one?
The InChIKey is RGLKOMOAPQEIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O2S/c1-20-9-2-3-17(6-9)8-4-11(19)18(14-5-8)7-10-15-16-12(13)21-10/h4-5,9H,2-3,6-7H2,1H3,(H2,13,16).
What are the key properties of 2-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one?
2-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one has a molecular weight of 308.37 g/mol, XLogP of -0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one is sourced from PubChem (CID 114397337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).