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

C20H30N6OS — CID 126914242

IUPAC6-tert-butyl-2-[2-[4-(3-cyclobutyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CCN2CCN(c3nc(C4CCC4)ns3)CC2)n1
InChIInChI=1S/C20H30N6OS/c1-20(2,3)16-7-8-17(27)26(22-16)14-11-24-9-12-25(13-10-24)19-21-18(23-28-19)15-5-4-6-15/h7-8,15H,4-6,9-14H2,1-3H3
InChIKeyHGQIOEPJRDFIEP-UHFFFAOYSA-N
MW402.57 g/mol
LogP2.48
Rot. Bonds5

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

6-tert-butyl-2-[2-[4-(3-cyclobutyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethyl]pyridazin-3-one (PubChem CID 126914242) has the molecular formula C20H30N6OS and a molecular weight of 402.57 g/mol. Its IUPAC name is 6-tert-butyl-2-[2-[4-(3-cyclobutyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethyl]pyridazin-3-one.

Molecular Properties

Compound Name6-tert-butyl-2-[2-[4-(3-cyclobutyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethyl]pyridazin-3-one
PubChem CID126914242
Molecular FormulaC20H30N6OS
Molecular Weight402.57 g/mol
Exact Mass402.22
IUPAC Name6-tert-butyl-2-[2-[4-(3-cyclobutyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CCN2CCN(c3nc(C4CCC4)ns3)CC2)n1
InChIInChI=1S/C20H30N6OS/c1-20(2,3)16-7-8-17(27)26(22-16)14-11-24-9-12-25(13-10-24)19-21-18(23-28-19)15-5-4-6-15/h7-8,15H,4-6,9-14H2,1-3H3
InChIKeyHGQIOEPJRDFIEP-UHFFFAOYSA-N
XLogP2.48
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.57
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[2-[4-(3-cyclobutyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethyl]pyridazin-3-one?
The IUPAC name of 6-tert-butyl-2-[2-[4-(3-cyclobutyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethyl]pyridazin-3-one (CID 126914242) is 6-tert-butyl-2-[2-[4-(3-cyclobutyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethyl]pyridazin-3-one.
What is the SMILES notation for 6-tert-butyl-2-[2-[4-(3-cyclobutyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethyl]pyridazin-3-one?
The canonical SMILES for 6-tert-butyl-2-[2-[4-(3-cyclobutyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethyl]pyridazin-3-one is CC(C)(C)c1ccc(=O)n(CCN2CCN(c3nc(C4CCC4)ns3)CC2)n1.
What is the InChIKey of 6-tert-butyl-2-[2-[4-(3-cyclobutyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethyl]pyridazin-3-one?
The InChIKey is HGQIOEPJRDFIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6OS/c1-20(2,3)16-7-8-17(27)26(22-16)14-11-24-9-12-25(13-10-24)19-21-18(23-28-19)15-5-4-6-15/h7-8,15H,4-6,9-14H2,1-3H3.
What are the key properties of 6-tert-butyl-2-[2-[4-(3-cyclobutyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethyl]pyridazin-3-one?
6-tert-butyl-2-[2-[4-(3-cyclobutyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethyl]pyridazin-3-one has a molecular weight of 402.57 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[2-[4-(3-cyclobutyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethyl]pyridazin-3-one is sourced from PubChem (CID 126914242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).