4-methyl-2-[1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-[1]benzothiolo[2,3-d]pyridazin-1-one

C25H32N4O2S — CID 22514112

IUPAC4-methyl-2-[1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-[1]benzothiolo[2,3-d]pyridazin-1-one
SMILESCCC(C(=O)N1CCC(N2CCCCC2)CC1)n1nc(C)c2sc3ccccc3c2c1=O
InChIInChI=1S/C25H32N4O2S/c1-3-20(24(30)28-15-11-18(12-16-28)27-13-7-4-8-14-27)29-25(31)22-19-9-5-6-10-21(19)32-23(22)17(2)26-29/h5-6,9-10,18,20H,3-4,7-8,11-16H2,1-2H3
InChIKeyCPLBCGXHQAYWTQ-UHFFFAOYSA-N
MW452.62 g/mol
LogP4.35
Rot. Bonds4

About 4-methyl-2-[1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-[1]benzothiolo[2,3-d]pyridazin-1-one

4-methyl-2-[1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-[1]benzothiolo[2,3-d]pyridazin-1-one (PubChem CID 22514112) has the molecular formula C25H32N4O2S and a molecular weight of 452.62 g/mol. Its IUPAC name is 4-methyl-2-[1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-[1]benzothiolo[2,3-d]pyridazin-1-one.

Molecular Properties

Compound Name4-methyl-2-[1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-[1]benzothiolo[2,3-d]pyridazin-1-one
PubChem CID22514112
Molecular FormulaC25H32N4O2S
Molecular Weight452.62 g/mol
Exact Mass452.22
IUPAC Name4-methyl-2-[1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-[1]benzothiolo[2,3-d]pyridazin-1-one
SMILESCCC(C(=O)N1CCC(N2CCCCC2)CC1)n1nc(C)c2sc3ccccc3c2c1=O
InChIInChI=1S/C25H32N4O2S/c1-3-20(24(30)28-15-11-18(12-16-28)27-13-7-4-8-14-27)29-25(31)22-19-9-5-6-10-21(19)32-23(22)17(2)26-29/h5-6,9-10,18,20H,3-4,7-8,11-16H2,1-2H3
InChIKeyCPLBCGXHQAYWTQ-UHFFFAOYSA-N
XLogP4.35
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-[1]benzothiolo[2,3-d]pyridazin-1-one?
The IUPAC name of 4-methyl-2-[1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-[1]benzothiolo[2,3-d]pyridazin-1-one (CID 22514112) is 4-methyl-2-[1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-[1]benzothiolo[2,3-d]pyridazin-1-one.
What is the SMILES notation for 4-methyl-2-[1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-[1]benzothiolo[2,3-d]pyridazin-1-one?
The canonical SMILES for 4-methyl-2-[1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-[1]benzothiolo[2,3-d]pyridazin-1-one is CCC(C(=O)N1CCC(N2CCCCC2)CC1)n1nc(C)c2sc3ccccc3c2c1=O.
What is the InChIKey of 4-methyl-2-[1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-[1]benzothiolo[2,3-d]pyridazin-1-one?
The InChIKey is CPLBCGXHQAYWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2S/c1-3-20(24(30)28-15-11-18(12-16-28)27-13-7-4-8-14-27)29-25(31)22-19-9-5-6-10-21(19)32-23(22)17(2)26-29/h5-6,9-10,18,20H,3-4,7-8,11-16H2,1-2H3.
What are the key properties of 4-methyl-2-[1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-[1]benzothiolo[2,3-d]pyridazin-1-one?
4-methyl-2-[1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-[1]benzothiolo[2,3-d]pyridazin-1-one has a molecular weight of 452.62 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-[1]benzothiolo[2,3-d]pyridazin-1-one is sourced from PubChem (CID 22514112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).