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

C22H32N4OS — CID 126862477

IUPAC6-tert-butyl-2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CC2CCN(Cc3nc4c(s3)CCCC4)CC2)n1
InChIInChI=1S/C22H32N4OS/c1-22(2,3)19-8-9-21(27)26(24-19)14-16-10-12-25(13-11-16)15-20-23-17-6-4-5-7-18(17)28-20/h8-9,16H,4-7,10-15H2,1-3H3
InChIKeyIJBDJMLGEUUJSW-UHFFFAOYSA-N
MW400.59 g/mol
LogP3.79
Rot. Bonds4

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

6-tert-butyl-2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one (PubChem CID 126862477) has the molecular formula C22H32N4OS and a molecular weight of 400.59 g/mol. Its IUPAC name is 6-tert-butyl-2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-tert-butyl-2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one
PubChem CID126862477
Molecular FormulaC22H32N4OS
Molecular Weight400.59 g/mol
Exact Mass400.23
IUPAC Name6-tert-butyl-2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CC2CCN(Cc3nc4c(s3)CCCC4)CC2)n1
InChIInChI=1S/C22H32N4OS/c1-22(2,3)19-8-9-21(27)26(24-19)14-16-10-12-25(13-11-16)15-20-23-17-6-4-5-7-18(17)28-20/h8-9,16H,4-7,10-15H2,1-3H3
InChIKeyIJBDJMLGEUUJSW-UHFFFAOYSA-N
XLogP3.79
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.59
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-ylmethyl)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-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one (CID 126862477) is 6-tert-butyl-2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)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-ylmethyl)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-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one is CC(C)(C)c1ccc(=O)n(CC2CCN(Cc3nc4c(s3)CCCC4)CC2)n1.
What is the InChIKey of 6-tert-butyl-2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one?
The InChIKey is IJBDJMLGEUUJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4OS/c1-22(2,3)19-8-9-21(27)26(24-19)14-16-10-12-25(13-11-16)15-20-23-17-6-4-5-7-18(17)28-20/h8-9,16H,4-7,10-15H2,1-3H3.
What are the key properties of 6-tert-butyl-2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one?
6-tert-butyl-2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one has a molecular weight of 400.59 g/mol, XLogP of 3.79, 4 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-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 126862477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).