2-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one

C20H22N4O3S — CID 126854409

IUPAC2-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
SMILESO=c1cc2c(nn1CC1CCN(C3=NS(=O)(=O)c4ccccc43)CC1)CCC2
InChIInChI=1S/C20H22N4O3S/c25-19-12-15-4-3-6-17(15)21-24(19)13-14-8-10-23(11-9-14)20-16-5-1-2-7-18(16)28(26,27)22-20/h1-2,5,7,12,14H,3-4,6,8-11,13H2
InChIKeyNLYIQDCNUYJYRJ-UHFFFAOYSA-N
MW398.49 g/mol
LogP1.59
Rot. Bonds2

About 2-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one

2-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one (PubChem CID 126854409) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 2-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name2-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
PubChem CID126854409
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name2-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
SMILESO=c1cc2c(nn1CC1CCN(C3=NS(=O)(=O)c4ccccc43)CC1)CCC2
InChIInChI=1S/C20H22N4O3S/c25-19-12-15-4-3-6-17(15)21-24(19)13-14-8-10-23(11-9-14)20-16-5-1-2-7-18(16)28(26,27)22-20/h1-2,5,7,12,14H,3-4,6,8-11,13H2
InChIKeyNLYIQDCNUYJYRJ-UHFFFAOYSA-N
XLogP1.59
TPSA84.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The IUPAC name of 2-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one (CID 126854409) is 2-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one.
What is the SMILES notation for 2-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The canonical SMILES for 2-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one is O=c1cc2c(nn1CC1CCN(C3=NS(=O)(=O)c4ccccc43)CC1)CCC2.
What is the InChIKey of 2-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The InChIKey is NLYIQDCNUYJYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c25-19-12-15-4-3-6-17(15)21-24(19)13-14-8-10-23(11-9-14)20-16-5-1-2-7-18(16)28(26,27)22-20/h1-2,5,7,12,14H,3-4,6,8-11,13H2.
What are the key properties of 2-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
2-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one has a molecular weight of 398.49 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 126854409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).