2-(4-butanoylpiperidine-1-carbonyl)-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one

C16H19N3O4S — CID 123131623

IUPAC2-(4-butanoylpiperidine-1-carbonyl)-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one
SMILESCCCC(=O)C1CCN(C(=O)n2sc3c(ccc[n+]3[O-])c2=O)CC1
InChIInChI=1S/C16H19N3O4S/c1-2-4-13(20)11-6-9-17(10-7-11)16(22)19-14(21)12-5-3-8-18(23)15(12)24-19/h3,5,8,11H,2,4,6-7,9-10H2,1H3
InChIKeyOBTKZWNUFILUDM-UHFFFAOYSA-N
MW349.41 g/mol
LogP1.75
Rot. Bonds3

About 2-(4-butanoylpiperidine-1-carbonyl)-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one

2-(4-butanoylpiperidine-1-carbonyl)-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one (PubChem CID 123131623) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is 2-(4-butanoylpiperidine-1-carbonyl)-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one.

Molecular Properties

Compound Name2-(4-butanoylpiperidine-1-carbonyl)-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one
PubChem CID123131623
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name2-(4-butanoylpiperidine-1-carbonyl)-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one
SMILESCCCC(=O)C1CCN(C(=O)n2sc3c(ccc[n+]3[O-])c2=O)CC1
InChIInChI=1S/C16H19N3O4S/c1-2-4-13(20)11-6-9-17(10-7-11)16(22)19-14(21)12-5-3-8-18(23)15(12)24-19/h3,5,8,11H,2,4,6-7,9-10H2,1H3
InChIKeyOBTKZWNUFILUDM-UHFFFAOYSA-N
XLogP1.75
TPSA86.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 4-(2-(3-oxoisothiazolo[5,4-b]pyridin-2(3H)-yl)acetyl)piperazine-1-carboxylate
CID 121363156
2-Isobutyl-isothiazolo[5,4-b]pyridin-3-one
CID 11127503
2-Benzyl-[1,2]thiazolo[5,4-b]pyridin-3-one
CID 5271649
N-[(2,6-dimethylphenyl)methyl]-3-oxo-[1,2]thiazolo[5,4-b]pyridine-2-carboxamide
CID 70651178
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-oxo-[1,2]thiazolo[5,4-b]pyridine-2-carboxamide
CID 70651193
N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-oxo-[1,2]thiazolo[5,4-b]pyridine-2-carboxamide
CID 70651652
2-(Morpholine-4-carbonyl)-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one
CID 71620943
N-benzyl-3-oxo-[1,2]thiazolo[5,4-b]pyridine-2-carboxamide
CID 89638626
2-(4-Acetylpiperazine-1-carbonyl)-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one
CID 89649456
2-[4-(2-Methylpropanoyl)piperazine-1-carbonyl]-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one
CID 134133913
4-(7-Oxido-3-oxo-[1,2]thiazolo[5,4-b]pyridin-7-ium-2-carbonyl)piperazine-1-sulfonamide
CID 134134512
7-Oxido-2-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one
CID 134136423

Frequently Asked Questions

What is the IUPAC name of 2-(4-butanoylpiperidine-1-carbonyl)-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one?
The IUPAC name of 2-(4-butanoylpiperidine-1-carbonyl)-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one (CID 123131623) is 2-(4-butanoylpiperidine-1-carbonyl)-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one.
What is the SMILES notation for 2-(4-butanoylpiperidine-1-carbonyl)-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one?
The canonical SMILES for 2-(4-butanoylpiperidine-1-carbonyl)-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one is CCCC(=O)C1CCN(C(=O)n2sc3c(ccc[n+]3[O-])c2=O)CC1.
What is the InChIKey of 2-(4-butanoylpiperidine-1-carbonyl)-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one?
The InChIKey is OBTKZWNUFILUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-2-4-13(20)11-6-9-17(10-7-11)16(22)19-14(21)12-5-3-8-18(23)15(12)24-19/h3,5,8,11H,2,4,6-7,9-10H2,1H3.
What are the key properties of 2-(4-butanoylpiperidine-1-carbonyl)-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one?
2-(4-butanoylpiperidine-1-carbonyl)-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one has a molecular weight of 349.41 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butanoylpiperidine-1-carbonyl)-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one is sourced from PubChem (CID 123131623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).