2-[2-[2-[[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]methyl]piperidin-1-yl]ethyl]-6-methylpyridazin-3-one

C20H25N5O3S — CID 137193701

IUPAC2-[2-[2-[[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]methyl]piperidin-1-yl]ethyl]-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(CCN2CCCCC2C/N=C2\NS(=O)(=O)c3ccccc32)n1
InChIInChI=1S/C20H25N5O3S/c1-15-9-10-19(26)25(22-15)13-12-24-11-5-4-6-16(24)14-21-20-17-7-2-3-8-18(17)29(27,28)23-20/h2-3,7-10,16H,4-6,11-14H2,1H3,(H,21,23)
InChIKeyFVSZPLIGJJQEMR-UHFFFAOYSA-N
MW415.52 g/mol
LogP1.14
Rot. Bonds5

About 2-[2-[2-[[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]methyl]piperidin-1-yl]ethyl]-6-methylpyridazin-3-one

2-[2-[2-[[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]methyl]piperidin-1-yl]ethyl]-6-methylpyridazin-3-one (PubChem CID 137193701) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is 2-[2-[2-[[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]methyl]piperidin-1-yl]ethyl]-6-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[2-[2-[[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]methyl]piperidin-1-yl]ethyl]-6-methylpyridazin-3-one
PubChem CID137193701
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC Name2-[2-[2-[[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]methyl]piperidin-1-yl]ethyl]-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(CCN2CCCCC2C/N=C2\NS(=O)(=O)c3ccccc32)n1
InChIInChI=1S/C20H25N5O3S/c1-15-9-10-19(26)25(22-15)13-12-24-11-5-4-6-16(24)14-21-20-17-7-2-3-8-18(17)29(27,28)23-20/h2-3,7-10,16H,4-6,11-14H2,1H3,(H,21,23)
InChIKeyFVSZPLIGJJQEMR-UHFFFAOYSA-N
XLogP1.14
TPSA96.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]methyl]piperidin-1-yl]ethyl]-6-methylpyridazin-3-one?
The IUPAC name of 2-[2-[2-[[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]methyl]piperidin-1-yl]ethyl]-6-methylpyridazin-3-one (CID 137193701) is 2-[2-[2-[[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]methyl]piperidin-1-yl]ethyl]-6-methylpyridazin-3-one.
What is the SMILES notation for 2-[2-[2-[[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]methyl]piperidin-1-yl]ethyl]-6-methylpyridazin-3-one?
The canonical SMILES for 2-[2-[2-[[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]methyl]piperidin-1-yl]ethyl]-6-methylpyridazin-3-one is Cc1ccc(=O)n(CCN2CCCCC2C/N=C2\NS(=O)(=O)c3ccccc32)n1.
What is the InChIKey of 2-[2-[2-[[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]methyl]piperidin-1-yl]ethyl]-6-methylpyridazin-3-one?
The InChIKey is FVSZPLIGJJQEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S/c1-15-9-10-19(26)25(22-15)13-12-24-11-5-4-6-16(24)14-21-20-17-7-2-3-8-18(17)29(27,28)23-20/h2-3,7-10,16H,4-6,11-14H2,1H3,(H,21,23).
What are the key properties of 2-[2-[2-[[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]methyl]piperidin-1-yl]ethyl]-6-methylpyridazin-3-one?
2-[2-[2-[[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]methyl]piperidin-1-yl]ethyl]-6-methylpyridazin-3-one has a molecular weight of 415.52 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]methyl]piperidin-1-yl]ethyl]-6-methylpyridazin-3-one is sourced from PubChem (CID 137193701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).