6-tert-butyl-2-[[1-(3-cyclobutyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]pyridazin-3-one

C20H29N5OS — CID 126862564

IUPAC6-tert-butyl-2-[[1-(3-cyclobutyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CC2CCN(c3nc(C4CCC4)ns3)CC2)n1
InChIInChI=1S/C20H29N5OS/c1-20(2,3)16-7-8-17(26)25(22-16)13-14-9-11-24(12-10-14)19-21-18(23-27-19)15-5-4-6-15/h7-8,14-15H,4-6,9-13H2,1-3H3
InChIKeyLODZAKLCIDZDLG-UHFFFAOYSA-N
MW387.55 g/mol
LogP3.58
Rot. Bonds4

About 6-tert-butyl-2-[[1-(3-cyclobutyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]pyridazin-3-one

6-tert-butyl-2-[[1-(3-cyclobutyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]pyridazin-3-one (PubChem CID 126862564) has the molecular formula C20H29N5OS and a molecular weight of 387.55 g/mol. Its IUPAC name is 6-tert-butyl-2-[[1-(3-cyclobutyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-tert-butyl-2-[[1-(3-cyclobutyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]pyridazin-3-one
PubChem CID126862564
Molecular FormulaC20H29N5OS
Molecular Weight387.55 g/mol
Exact Mass387.21
IUPAC Name6-tert-butyl-2-[[1-(3-cyclobutyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CC2CCN(c3nc(C4CCC4)ns3)CC2)n1
InChIInChI=1S/C20H29N5OS/c1-20(2,3)16-7-8-17(26)25(22-16)13-14-9-11-24(12-10-14)19-21-18(23-27-19)15-5-4-6-15/h7-8,14-15H,4-6,9-13H2,1-3H3
InChIKeyLODZAKLCIDZDLG-UHFFFAOYSA-N
XLogP3.58
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[[1-(3-cyclobutyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]pyridazin-3-one?
The IUPAC name of 6-tert-butyl-2-[[1-(3-cyclobutyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]pyridazin-3-one (CID 126862564) is 6-tert-butyl-2-[[1-(3-cyclobutyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-tert-butyl-2-[[1-(3-cyclobutyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]pyridazin-3-one?
The canonical SMILES for 6-tert-butyl-2-[[1-(3-cyclobutyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]pyridazin-3-one is CC(C)(C)c1ccc(=O)n(CC2CCN(c3nc(C4CCC4)ns3)CC2)n1.
What is the InChIKey of 6-tert-butyl-2-[[1-(3-cyclobutyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]pyridazin-3-one?
The InChIKey is LODZAKLCIDZDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5OS/c1-20(2,3)16-7-8-17(26)25(22-16)13-14-9-11-24(12-10-14)19-21-18(23-27-19)15-5-4-6-15/h7-8,14-15H,4-6,9-13H2,1-3H3.
What are the key properties of 6-tert-butyl-2-[[1-(3-cyclobutyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]pyridazin-3-one?
6-tert-butyl-2-[[1-(3-cyclobutyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]pyridazin-3-one has a molecular weight of 387.55 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[[1-(3-cyclobutyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 126862564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).