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

C13H15N5O4S — CID 134150991

IUPAC2-[4-(2-aminoacetyl)piperazine-1-carbonyl]-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one
SMILESNCC(=O)N1CCN(C(=O)n2sc3c(ccc[n+]3[O-])c2=O)CC1
InChIInChI=1S/C13H15N5O4S/c14-8-10(19)15-4-6-16(7-5-15)13(21)18-11(20)9-2-1-3-17(22)12(9)23-18/h1-3H,4-8,14H2
InChIKeyHZUDWGSWOKNZTR-UHFFFAOYSA-N
MW337.36 g/mol
LogP-1.23
Rot. Bonds1

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

2-[4-(2-aminoacetyl)piperazine-1-carbonyl]-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one (PubChem CID 134150991) has the molecular formula C13H15N5O4S and a molecular weight of 337.36 g/mol. Its IUPAC name is 2-[4-(2-aminoacetyl)piperazine-1-carbonyl]-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one.

Molecular Properties

Compound Name2-[4-(2-aminoacetyl)piperazine-1-carbonyl]-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one
PubChem CID134150991
Molecular FormulaC13H15N5O4S
Molecular Weight337.36 g/mol
Exact Mass337.08
IUPAC Name2-[4-(2-aminoacetyl)piperazine-1-carbonyl]-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one
SMILESNCC(=O)N1CCN(C(=O)n2sc3c(ccc[n+]3[O-])c2=O)CC1
InChIInChI=1S/C13H15N5O4S/c14-8-10(19)15-4-6-16(7-5-15)13(21)18-11(20)9-2-1-3-17(22)12(9)23-18/h1-3H,4-8,14H2
InChIKeyHZUDWGSWOKNZTR-UHFFFAOYSA-N
XLogP-1.23
TPSA115.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 5-1.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-(2-aminoacetyl)piperazine-1-carbonyl]-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one with MolForge

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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
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-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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminoacetyl)piperazine-1-carbonyl]-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one?
The IUPAC name of 2-[4-(2-aminoacetyl)piperazine-1-carbonyl]-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one (CID 134150991) is 2-[4-(2-aminoacetyl)piperazine-1-carbonyl]-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one.
What is the SMILES notation for 2-[4-(2-aminoacetyl)piperazine-1-carbonyl]-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one?
The canonical SMILES for 2-[4-(2-aminoacetyl)piperazine-1-carbonyl]-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one is NCC(=O)N1CCN(C(=O)n2sc3c(ccc[n+]3[O-])c2=O)CC1.
What is the InChIKey of 2-[4-(2-aminoacetyl)piperazine-1-carbonyl]-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one?
The InChIKey is HZUDWGSWOKNZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O4S/c14-8-10(19)15-4-6-16(7-5-15)13(21)18-11(20)9-2-1-3-17(22)12(9)23-18/h1-3H,4-8,14H2.
What are the key properties of 2-[4-(2-aminoacetyl)piperazine-1-carbonyl]-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one?
2-[4-(2-aminoacetyl)piperazine-1-carbonyl]-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one has a molecular weight of 337.36 g/mol, XLogP of -1.23, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminoacetyl)piperazine-1-carbonyl]-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one is sourced from PubChem (CID 134150991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).