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

C21H28N4OS — CID 126864941

IUPAC2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
SMILESO=c1cc2c(nn1CC1CCN(Cc3nc4c(s3)CCCC4)CC1)CCC2
InChIInChI=1S/C21H28N4OS/c26-21-12-16-4-3-6-17(16)23-25(21)13-15-8-10-24(11-9-15)14-20-22-18-5-1-2-7-19(18)27-20/h12,15H,1-11,13-14H2
InChIKeySVCYIVKLYXRJQN-UHFFFAOYSA-N
MW384.55 g/mol
LogP2.98
Rot. Bonds4

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

2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one (PubChem CID 126864941) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is 2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
PubChem CID126864941
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC Name2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
SMILESO=c1cc2c(nn1CC1CCN(Cc3nc4c(s3)CCCC4)CC1)CCC2
InChIInChI=1S/C21H28N4OS/c26-21-12-16-4-3-6-17(16)23-25(21)13-15-8-10-24(11-9-15)14-20-22-18-5-1-2-7-19(18)27-20/h12,15H,1-11,13-14H2
InChIKeySVCYIVKLYXRJQN-UHFFFAOYSA-N
XLogP2.98
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The IUPAC name of 2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one (CID 126864941) is 2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one.
What is the SMILES notation for 2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The canonical SMILES for 2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one is O=c1cc2c(nn1CC1CCN(Cc3nc4c(s3)CCCC4)CC1)CCC2.
What is the InChIKey of 2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The InChIKey is SVCYIVKLYXRJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4OS/c26-21-12-16-4-3-6-17(16)23-25(21)13-15-8-10-24(11-9-15)14-20-22-18-5-1-2-7-19(18)27-20/h12,15H,1-11,13-14H2.
What are the key properties of 2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one has a molecular weight of 384.55 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 126864941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).