N-[(3,4-dimethoxyphenyl)methyl]-7-oxido-3-oxo-[1,2]thiazolo[5,4-b]pyridin-7-ium-2-carboxamide

C16H15N3O5S — CID 134142254

IUPACN-[(3,4-dimethoxyphenyl)methyl]-7-oxido-3-oxo-[1,2]thiazolo[5,4-b]pyridin-7-ium-2-carboxamide
SMILESCOc1ccc(CNC(=O)n2sc3c(ccc[n+]3[O-])c2=O)cc1OC
InChIInChI=1S/C16H15N3O5S/c1-23-12-6-5-10(8-13(12)24-2)9-17-16(21)19-14(20)11-4-3-7-18(22)15(11)25-19/h3-8H,9H2,1-2H3,(H,17,21)
InChIKeyZKFRYJGIPINGHA-UHFFFAOYSA-N
MW361.38 g/mol
LogP1.47
Rot. Bonds4

About N-[(3,4-dimethoxyphenyl)methyl]-7-oxido-3-oxo-[1,2]thiazolo[5,4-b]pyridin-7-ium-2-carboxamide

N-[(3,4-dimethoxyphenyl)methyl]-7-oxido-3-oxo-[1,2]thiazolo[5,4-b]pyridin-7-ium-2-carboxamide (PubChem CID 134142254) has the molecular formula C16H15N3O5S and a molecular weight of 361.38 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-7-oxido-3-oxo-[1,2]thiazolo[5,4-b]pyridin-7-ium-2-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-7-oxido-3-oxo-[1,2]thiazolo[5,4-b]pyridin-7-ium-2-carboxamide
PubChem CID134142254
Molecular FormulaC16H15N3O5S
Molecular Weight361.38 g/mol
Exact Mass361.07
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-7-oxido-3-oxo-[1,2]thiazolo[5,4-b]pyridin-7-ium-2-carboxamide
SMILESCOc1ccc(CNC(=O)n2sc3c(ccc[n+]3[O-])c2=O)cc1OC
InChIInChI=1S/C16H15N3O5S/c1-23-12-6-5-10(8-13(12)24-2)9-17-16(21)19-14(20)11-4-3-7-18(22)15(11)25-19/h3-8H,9H2,1-2H3,(H,17,21)
InChIKeyZKFRYJGIPINGHA-UHFFFAOYSA-N
XLogP1.47
TPSA96.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 51.47
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-[(3-fluoro-4-methoxyphenyl)methyl]-3-oxo-[1,2]thiazolo[5,4-b]pyridine-2-carboxamide
CID 70651205
N-[(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylacetamide
CID 2707709
N-[(3,4-dimethoxyphenyl)methyl]piperidine-1-carboxamide
CID 108896757
(3,4-dimethoxyphenyl)methylcarbamothioic S-acid
CID 115169922
2-(5-chlorothiophen-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 110767682
2-(3,4-dimethoxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 9483239
N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyphenoxy)acetamide
CID 7928589
N-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carboxamide
CID 95483224
N-[(3,4-dimethoxyphenyl)methyl]-4-(2-phenylethyl)piperazine-1-carboxamide
CID 38198135
N-[(3,4-dimethoxyphenyl)methyl]-1-methylpyrrole-3-carboxamide
CID 110762676
N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
CID 803893
N-[(3,4-dimethoxyphenyl)methyl]-4-hydroxypiperidine-1-carboxamide
CID 38151892

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-7-oxido-3-oxo-[1,2]thiazolo[5,4-b]pyridin-7-ium-2-carboxamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-7-oxido-3-oxo-[1,2]thiazolo[5,4-b]pyridin-7-ium-2-carboxamide (CID 134142254) is N-[(3,4-dimethoxyphenyl)methyl]-7-oxido-3-oxo-[1,2]thiazolo[5,4-b]pyridin-7-ium-2-carboxamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-7-oxido-3-oxo-[1,2]thiazolo[5,4-b]pyridin-7-ium-2-carboxamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-7-oxido-3-oxo-[1,2]thiazolo[5,4-b]pyridin-7-ium-2-carboxamide is COc1ccc(CNC(=O)n2sc3c(ccc[n+]3[O-])c2=O)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-7-oxido-3-oxo-[1,2]thiazolo[5,4-b]pyridin-7-ium-2-carboxamide?
The InChIKey is ZKFRYJGIPINGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5S/c1-23-12-6-5-10(8-13(12)24-2)9-17-16(21)19-14(20)11-4-3-7-18(22)15(11)25-19/h3-8H,9H2,1-2H3,(H,17,21).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-7-oxido-3-oxo-[1,2]thiazolo[5,4-b]pyridin-7-ium-2-carboxamide?
N-[(3,4-dimethoxyphenyl)methyl]-7-oxido-3-oxo-[1,2]thiazolo[5,4-b]pyridin-7-ium-2-carboxamide has a molecular weight of 361.38 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-7-oxido-3-oxo-[1,2]thiazolo[5,4-b]pyridin-7-ium-2-carboxamide is sourced from PubChem (CID 134142254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).