1-oxido-N-[phenyl(1,3-thiazol-2-yl)methyl]pyridin-1-ium-4-carboxamide

C16H13N3O2S — CID 86889157

IUPAC1-oxido-N-[phenyl(1,3-thiazol-2-yl)methyl]pyridin-1-ium-4-carboxamide
SMILESO=C(NC(c1ccccc1)c1nccs1)c1cc[n+]([O-])cc1
InChIInChI=1S/C16H13N3O2S/c20-15(13-6-9-19(21)10-7-13)18-14(16-17-8-11-22-16)12-4-2-1-3-5-12/h1-11,14H,(H,18,20)
InChIKeyLOZASNPFLAMDGO-UHFFFAOYSA-N
MW311.37 g/mol
LogP2.30
Rot. Bonds4

About 1-oxido-N-[phenyl(1,3-thiazol-2-yl)methyl]pyridin-1-ium-4-carboxamide

1-oxido-N-[phenyl(1,3-thiazol-2-yl)methyl]pyridin-1-ium-4-carboxamide (PubChem CID 86889157) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is 1-oxido-N-[phenyl(1,3-thiazol-2-yl)methyl]pyridin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-oxido-N-[phenyl(1,3-thiazol-2-yl)methyl]pyridin-1-ium-4-carboxamide
PubChem CID86889157
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name1-oxido-N-[phenyl(1,3-thiazol-2-yl)methyl]pyridin-1-ium-4-carboxamide
SMILESO=C(NC(c1ccccc1)c1nccs1)c1cc[n+]([O-])cc1
InChIInChI=1S/C16H13N3O2S/c20-15(13-6-9-19(21)10-7-13)18-14(16-17-8-11-22-16)12-4-2-1-3-5-12/h1-11,14H,(H,18,20)
InChIKeyLOZASNPFLAMDGO-UHFFFAOYSA-N
XLogP2.30
TPSA68.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-oxido-N-[(1R)-1-phenylethyl]pyridin-1-ium-4-carboxamide
CID 27162405
2,5-dimethyl-N-[(R)-phenyl(1,3-thiazol-2-yl)methyl]-1,3-thiazole-4-carboxamide
CID 124611260
6-fluoro-2-oxo-N-[phenyl(1,3-thiazol-2-yl)methyl]-1H-quinoline-4-carboxamide
CID 154861329
(2R)-2-(benzimidazol-1-yl)-N-[(R)-phenyl(1,3-thiazol-2-yl)methyl]propanamide
CID 99804213
2-[methyl-[2-oxo-2-[[phenyl(1,3-thiazol-2-yl)methyl]amino]ethyl]amino]propanoic acid
CID 119913156
2-phenyl-2-(1,3-thiazol-2-yl)acetic acid
CID 115006319
cis-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(R)-phenyl(1,3-thiazol-2-yl)methyl]cyclopropane-1-carboxamide
CID 100620867
N-[phenyl(1,3-thiazol-2-yl)methyl]morpholine-2-carboxamide;hydrochloride
CID 119757947
(R)-phenyl(1,3-thiazol-2-yl)methanol
CID 10511917
2-methoxy-N-[phenyl(1,3-thiazol-2-yl)methyl]ethanamine
CID 62071098
5-methyl-N-[phenyl(1,3-thiazol-2-yl)methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119757925
N-[phenyl(1,3-thiazol-2-yl)methyl]-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetamide
CID 56541220

Frequently Asked Questions

What is the IUPAC name of 1-oxido-N-[phenyl(1,3-thiazol-2-yl)methyl]pyridin-1-ium-4-carboxamide?
The IUPAC name of 1-oxido-N-[phenyl(1,3-thiazol-2-yl)methyl]pyridin-1-ium-4-carboxamide (CID 86889157) is 1-oxido-N-[phenyl(1,3-thiazol-2-yl)methyl]pyridin-1-ium-4-carboxamide.
What is the SMILES notation for 1-oxido-N-[phenyl(1,3-thiazol-2-yl)methyl]pyridin-1-ium-4-carboxamide?
The canonical SMILES for 1-oxido-N-[phenyl(1,3-thiazol-2-yl)methyl]pyridin-1-ium-4-carboxamide is O=C(NC(c1ccccc1)c1nccs1)c1cc[n+]([O-])cc1.
What is the InChIKey of 1-oxido-N-[phenyl(1,3-thiazol-2-yl)methyl]pyridin-1-ium-4-carboxamide?
The InChIKey is LOZASNPFLAMDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S/c20-15(13-6-9-19(21)10-7-13)18-14(16-17-8-11-22-16)12-4-2-1-3-5-12/h1-11,14H,(H,18,20).
What are the key properties of 1-oxido-N-[phenyl(1,3-thiazol-2-yl)methyl]pyridin-1-ium-4-carboxamide?
1-oxido-N-[phenyl(1,3-thiazol-2-yl)methyl]pyridin-1-ium-4-carboxamide has a molecular weight of 311.37 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-N-[phenyl(1,3-thiazol-2-yl)methyl]pyridin-1-ium-4-carboxamide is sourced from PubChem (CID 86889157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).