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

C17H23N5O3S — CID 134144893

IUPAC2-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one
SMILESCN1CCN(C2CCN(C(=O)n3sc4c(ccc[n+]4[O-])c3=O)CC2)CC1
InChIInChI=1S/C17H23N5O3S/c1-18-9-11-19(12-10-18)13-4-7-20(8-5-13)17(24)22-15(23)14-3-2-6-21(25)16(14)26-22/h2-3,6,13H,4-5,7-12H2,1H3
InChIKeyIQXXPGFYJJKZPT-UHFFFAOYSA-N
MW377.47 g/mol
LogP0.38
Rot. Bonds1

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

2-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one (PubChem CID 134144893) has the molecular formula C17H23N5O3S and a molecular weight of 377.47 g/mol. Its IUPAC name is 2-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one.

Molecular Properties

Compound Name2-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one
PubChem CID134144893
Molecular FormulaC17H23N5O3S
Molecular Weight377.47 g/mol
Exact Mass377.15
IUPAC Name2-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one
SMILESCN1CCN(C2CCN(C(=O)n3sc4c(ccc[n+]4[O-])c3=O)CC2)CC1
InChIInChI=1S/C17H23N5O3S/c1-18-9-11-19(12-10-18)13-4-7-20(8-5-13)17(24)22-15(23)14-3-2-6-21(25)16(14)26-22/h2-3,6,13H,4-5,7-12H2,1H3
InChIKeyIQXXPGFYJJKZPT-UHFFFAOYSA-N
XLogP0.38
TPSA75.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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
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
2-(4-Acetylpiperazine-1-carbonyl)-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one
CID 89649456
2-(4-Butanoylpiperidine-1-carbonyl)-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one
CID 123131623
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
2-(4-Ethylsulfonylpiperazine-1-carbonyl)-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one
CID 134136830
7-Oxido-2-(3-oxopiperazine-1-carbonyl)-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one
CID 134137591
7-Oxido-2-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one
CID 134140539

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one?
The IUPAC name of 2-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one (CID 134144893) is 2-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one.
What is the SMILES notation for 2-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one?
The canonical SMILES for 2-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one is CN1CCN(C2CCN(C(=O)n3sc4c(ccc[n+]4[O-])c3=O)CC2)CC1.
What is the InChIKey of 2-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one?
The InChIKey is IQXXPGFYJJKZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3S/c1-18-9-11-19(12-10-18)13-4-7-20(8-5-13)17(24)22-15(23)14-3-2-6-21(25)16(14)26-22/h2-3,6,13H,4-5,7-12H2,1H3.
What are the key properties of 2-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one?
2-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one has a molecular weight of 377.47 g/mol, XLogP of 0.38, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one is sourced from PubChem (CID 134144893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).