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

C16H17N5O5S — CID 134141305

IUPAC7-oxido-2-[4-[(2S)-5-oxopyrrolidine-2-carbonyl]piperazine-1-carbonyl]-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one
SMILESO=C1CC[C@@H](C(=O)N2CCN(C(=O)n3sc4c(ccc[n+]4[O-])c3=O)CC2)N1
InChIInChI=1S/C16H17N5O5S/c22-12-4-3-11(17-12)14(24)18-6-8-19(9-7-18)16(25)21-13(23)10-2-1-5-20(26)15(10)27-21/h1-2,5,11H,3-4,6-9H2,(H,17,22)/t11-/m0/s1
InChIKeyPHDSMCVTWXPOEX-NSHDSACASA-N
MW391.41 g/mol
LogP-0.91
Rot. Bonds1

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

7-oxido-2-[4-[(2S)-5-oxopyrrolidine-2-carbonyl]piperazine-1-carbonyl]-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one (PubChem CID 134141305) has the molecular formula C16H17N5O5S and a molecular weight of 391.41 g/mol. Its IUPAC name is 7-oxido-2-[4-[(2S)-5-oxopyrrolidine-2-carbonyl]piperazine-1-carbonyl]-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one.

Molecular Properties

Compound Name7-oxido-2-[4-[(2S)-5-oxopyrrolidine-2-carbonyl]piperazine-1-carbonyl]-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one
PubChem CID134141305
Molecular FormulaC16H17N5O5S
Molecular Weight391.41 g/mol
Exact Mass391.10
IUPAC Name7-oxido-2-[4-[(2S)-5-oxopyrrolidine-2-carbonyl]piperazine-1-carbonyl]-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one
SMILESO=C1CC[C@@H](C(=O)N2CCN(C(=O)n3sc4c(ccc[n+]4[O-])c3=O)CC2)N1
InChIInChI=1S/C16H17N5O5S/c22-12-4-3-11(17-12)14(24)18-6-8-19(9-7-18)16(25)21-13(23)10-2-1-5-20(26)15(10)27-21/h1-2,5,11H,3-4,6-9H2,(H,17,22)/t11-/m0/s1
InChIKeyPHDSMCVTWXPOEX-NSHDSACASA-N
XLogP-0.91
TPSA118.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 5-0.91
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'}

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Related Compounds

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
2-[4-(3-Methoxypropanoyl)piperazine-1-carbonyl]-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one
CID 134143630

Frequently Asked Questions

What is the IUPAC name of 7-oxido-2-[4-[(2S)-5-oxopyrrolidine-2-carbonyl]piperazine-1-carbonyl]-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one?
The IUPAC name of 7-oxido-2-[4-[(2S)-5-oxopyrrolidine-2-carbonyl]piperazine-1-carbonyl]-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one (CID 134141305) is 7-oxido-2-[4-[(2S)-5-oxopyrrolidine-2-carbonyl]piperazine-1-carbonyl]-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one.
What is the SMILES notation for 7-oxido-2-[4-[(2S)-5-oxopyrrolidine-2-carbonyl]piperazine-1-carbonyl]-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one?
The canonical SMILES for 7-oxido-2-[4-[(2S)-5-oxopyrrolidine-2-carbonyl]piperazine-1-carbonyl]-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one is O=C1CC[C@@H](C(=O)N2CCN(C(=O)n3sc4c(ccc[n+]4[O-])c3=O)CC2)N1.
What is the InChIKey of 7-oxido-2-[4-[(2S)-5-oxopyrrolidine-2-carbonyl]piperazine-1-carbonyl]-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one?
The InChIKey is PHDSMCVTWXPOEX-NSHDSACASA-N. The full InChI is InChI=1S/C16H17N5O5S/c22-12-4-3-11(17-12)14(24)18-6-8-19(9-7-18)16(25)21-13(23)10-2-1-5-20(26)15(10)27-21/h1-2,5,11H,3-4,6-9H2,(H,17,22)/t11-/m0/s1.
What are the key properties of 7-oxido-2-[4-[(2S)-5-oxopyrrolidine-2-carbonyl]piperazine-1-carbonyl]-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one?
7-oxido-2-[4-[(2S)-5-oxopyrrolidine-2-carbonyl]piperazine-1-carbonyl]-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one has a molecular weight of 391.41 g/mol, XLogP of -0.91, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxido-2-[4-[(2S)-5-oxopyrrolidine-2-carbonyl]piperazine-1-carbonyl]-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one is sourced from PubChem (CID 134141305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).