2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile

C20H22N5OS+ — CID 9241601

IUPAC2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
SMILESCc1nn(C[NH+]2CCC(c3nc4ccccc4s3)CC2)c(=O)c(C#N)c1C
InChIInChI=1S/C20H21N5OS/c1-13-14(2)23-25(20(26)16(13)11-21)12-24-9-7-15(8-10-24)19-22-17-5-3-4-6-18(17)27-19/h3-6,15H,7-10,12H2,1-2H3/p+1
InChIKeyOLJVWSLCOFEELM-UHFFFAOYSA-O
MW380.50 g/mol
LogP1.76
Rot. Bonds3

About 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile

2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile (PubChem CID 9241601) has the molecular formula C20H22N5OS+ and a molecular weight of 380.50 g/mol. Its IUPAC name is 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile.

Molecular Properties

Compound Name2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
PubChem CID9241601
Molecular FormulaC20H22N5OS+
Molecular Weight380.50 g/mol
Exact Mass380.15
IUPAC Name2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
SMILESCc1nn(C[NH+]2CCC(c3nc4ccccc4s3)CC2)c(=O)c(C#N)c1C
InChIInChI=1S/C20H21N5OS/c1-13-14(2)23-25(20(26)16(13)11-21)12-24-9-7-15(8-10-24)19-22-17-5-3-4-6-18(17)27-19/h3-6,15H,7-10,12H2,1-2H3/p+1
InChIKeyOLJVWSLCOFEELM-UHFFFAOYSA-O
XLogP1.76
TPSA76.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile with MolForge

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Related Compounds

2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 9244317
4-(1,3-benzothiazol-2-yl)cyclohexan-1-one
CID 116999899
1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzo[cd]indol-2-one
CID 9170768
1-(azepan-1-yl)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethanone
CID 7435572
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-tert-butylacetamide
CID 7435606
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 7435523
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 9337431
methyl 5-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate
CID 9336688
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,4-dimethylphenyl)acetamide
CID 7435567
3-(1,3-benzothiazol-2-yl)cyclopentan-1-one
CID 164678956
2-[1-[(3-fluorophenyl)methyl]piperidin-1-ium-4-yl]-1,3-benzothiazole
CID 9336654
ethyl 6-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8676891

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The IUPAC name of 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile (CID 9241601) is 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile.
What is the SMILES notation for 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The canonical SMILES for 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile is Cc1nn(C[NH+]2CCC(c3nc4ccccc4s3)CC2)c(=O)c(C#N)c1C.
What is the InChIKey of 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The InChIKey is OLJVWSLCOFEELM-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21N5OS/c1-13-14(2)23-25(20(26)16(13)11-21)12-24-9-7-15(8-10-24)19-22-17-5-3-4-6-18(17)27-19/h3-6,15H,7-10,12H2,1-2H3/p+1.
What are the key properties of 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile has a molecular weight of 380.50 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile is sourced from PubChem (CID 9241601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).