6-tert-butyl-2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]pyridazin-3-one

C21H30N4OS — CID 126862568

IUPAC6-tert-butyl-2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CC2CCN(c3nc4c(s3)CCCC4)CC2)n1
InChIInChI=1S/C21H30N4OS/c1-21(2,3)18-8-9-19(26)25(23-18)14-15-10-12-24(13-11-15)20-22-16-6-4-5-7-17(16)27-20/h8-9,15H,4-7,10-14H2,1-3H3
InChIKeyGFQJYPZBRGWSSZ-UHFFFAOYSA-N
MW386.57 g/mol
LogP3.79
Rot. Bonds3

About 6-tert-butyl-2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]pyridazin-3-one

6-tert-butyl-2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]pyridazin-3-one (PubChem CID 126862568) has the molecular formula C21H30N4OS and a molecular weight of 386.57 g/mol. Its IUPAC name is 6-tert-butyl-2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-tert-butyl-2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]pyridazin-3-one
PubChem CID126862568
Molecular FormulaC21H30N4OS
Molecular Weight386.57 g/mol
Exact Mass386.21
IUPAC Name6-tert-butyl-2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CC2CCN(c3nc4c(s3)CCCC4)CC2)n1
InChIInChI=1S/C21H30N4OS/c1-21(2,3)18-8-9-19(26)25(23-18)14-15-10-12-24(13-11-15)20-22-16-6-4-5-7-17(16)27-20/h8-9,15H,4-7,10-14H2,1-3H3
InChIKeyGFQJYPZBRGWSSZ-UHFFFAOYSA-N
XLogP3.79
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]pyridazin-3-one?
The IUPAC name of 6-tert-butyl-2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]pyridazin-3-one (CID 126862568) is 6-tert-butyl-2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-tert-butyl-2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]pyridazin-3-one?
The canonical SMILES for 6-tert-butyl-2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]pyridazin-3-one is CC(C)(C)c1ccc(=O)n(CC2CCN(c3nc4c(s3)CCCC4)CC2)n1.
What is the InChIKey of 6-tert-butyl-2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]pyridazin-3-one?
The InChIKey is GFQJYPZBRGWSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4OS/c1-21(2,3)18-8-9-19(26)25(23-18)14-15-10-12-24(13-11-15)20-22-16-6-4-5-7-17(16)27-20/h8-9,15H,4-7,10-14H2,1-3H3.
What are the key properties of 6-tert-butyl-2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]pyridazin-3-one?
6-tert-butyl-2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]pyridazin-3-one has a molecular weight of 386.57 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 126862568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).