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

C18H21N5O3S — CID 137193658

IUPAC6-[2-[[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]methyl]piperidin-1-yl]-2-methylpyridazin-3-one
SMILESCn1nc(N2CCCCC2C/N=C2\NS(=O)(=O)c3ccccc32)ccc1=O
InChIInChI=1S/C18H21N5O3S/c1-22-17(24)10-9-16(20-22)23-11-5-4-6-13(23)12-19-18-14-7-2-3-8-15(14)27(25,26)21-18/h2-3,7-10,13H,4-6,11-12H2,1H3,(H,19,21)
InChIKeyLQRFSNBUIWAZMS-UHFFFAOYSA-N
MW387.47 g/mol
LogP0.88
Rot. Bonds3

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

6-[2-[[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]methyl]piperidin-1-yl]-2-methylpyridazin-3-one (PubChem CID 137193658) has the molecular formula C18H21N5O3S and a molecular weight of 387.47 g/mol. Its IUPAC name is 6-[2-[[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]methyl]piperidin-1-yl]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name6-[2-[[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]methyl]piperidin-1-yl]-2-methylpyridazin-3-one
PubChem CID137193658
Molecular FormulaC18H21N5O3S
Molecular Weight387.47 g/mol
Exact Mass387.14
IUPAC Name6-[2-[[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]methyl]piperidin-1-yl]-2-methylpyridazin-3-one
SMILESCn1nc(N2CCCCC2C/N=C2\NS(=O)(=O)c3ccccc32)ccc1=O
InChIInChI=1S/C18H21N5O3S/c1-22-17(24)10-9-16(20-22)23-11-5-4-6-13(23)12-19-18-14-7-2-3-8-15(14)27(25,26)21-18/h2-3,7-10,13H,4-6,11-12H2,1H3,(H,19,21)
InChIKeyLQRFSNBUIWAZMS-UHFFFAOYSA-N
XLogP0.88
TPSA96.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]methyl]piperidin-1-yl]ethyl]-6-methylpyridazin-3-one
CID 137193701
N-(cyclopropylmethyl)-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135914900
1,1-dioxo-N-(thian-4-ylmethyl)-1,2-benzothiazol-3-imine
CID 136966116
N-[[1-(1-methyl-6-oxopyridazin-3-yl)piperidin-2-yl]methyl]morpholine-4-sulfonamide
CID 126930689
2-methyl-6-[2-[[(3-methylpyrazin-2-yl)amino]methyl]piperidin-1-yl]pyridazin-3-one
CID 126930745
N-[[1-(1-methyl-6-oxopyridazin-3-yl)piperidin-2-yl]methyl]-2-oxo-1H-pyridine-4-carboxamide
CID 126930642
2-(1,2-benzoxazol-3-yl)-N-[[1-(1-methyl-6-oxopyridazin-3-yl)piperidin-2-yl]methyl]acetamide
CID 126930631
2-methyl-6-[2-[(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)methyl]piperidin-1-yl]pyridazin-3-one
CID 126930820
N-cyclooctyl-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135935028
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[2-(4-methylphenyl)pyrrolidin-1-yl]ethanone
CID 135884004
2-methyl-6-[2-[(thiadiazol-4-ylmethylamino)methyl]piperidin-1-yl]pyridazin-3-one
CID 126930784
2-methyl-6-[2-[[(6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]methyl]piperidin-1-yl]pyridazin-3-one
CID 126930873

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]methyl]piperidin-1-yl]-2-methylpyridazin-3-one?
The IUPAC name of 6-[2-[[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]methyl]piperidin-1-yl]-2-methylpyridazin-3-one (CID 137193658) is 6-[2-[[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]methyl]piperidin-1-yl]-2-methylpyridazin-3-one.
What is the SMILES notation for 6-[2-[[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]methyl]piperidin-1-yl]-2-methylpyridazin-3-one?
The canonical SMILES for 6-[2-[[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]methyl]piperidin-1-yl]-2-methylpyridazin-3-one is Cn1nc(N2CCCCC2C/N=C2\NS(=O)(=O)c3ccccc32)ccc1=O.
What is the InChIKey of 6-[2-[[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]methyl]piperidin-1-yl]-2-methylpyridazin-3-one?
The InChIKey is LQRFSNBUIWAZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3S/c1-22-17(24)10-9-16(20-22)23-11-5-4-6-13(23)12-19-18-14-7-2-3-8-15(14)27(25,26)21-18/h2-3,7-10,13H,4-6,11-12H2,1H3,(H,19,21).
What are the key properties of 6-[2-[[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]methyl]piperidin-1-yl]-2-methylpyridazin-3-one?
6-[2-[[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]methyl]piperidin-1-yl]-2-methylpyridazin-3-one has a molecular weight of 387.47 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]methyl]piperidin-1-yl]-2-methylpyridazin-3-one is sourced from PubChem (CID 137193658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).