1-oxido-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]pyridin-1-ium-4-carboxamide

C17H16N4O2S — CID 75363244

IUPAC1-oxido-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]pyridin-1-ium-4-carboxamide
SMILESCC(C)c1ccc(-c2nnc(NC(=O)c3cc[n+]([O-])cc3)s2)cc1
InChIInChI=1S/C17H16N4O2S/c1-11(2)12-3-5-14(6-4-12)16-19-20-17(24-16)18-15(22)13-7-9-21(23)10-8-13/h3-11H,1-2H3,(H,18,20,22)
InChIKeyJAFOJFDBXMWSIN-UHFFFAOYSA-N
MW340.41 g/mol
LogP3.21
Rot. Bonds4

About 1-oxido-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]pyridin-1-ium-4-carboxamide

1-oxido-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]pyridin-1-ium-4-carboxamide (PubChem CID 75363244) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 1-oxido-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]pyridin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-oxido-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]pyridin-1-ium-4-carboxamide
PubChem CID75363244
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name1-oxido-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]pyridin-1-ium-4-carboxamide
SMILESCC(C)c1ccc(-c2nnc(NC(=O)c3cc[n+]([O-])cc3)s2)cc1
InChIInChI=1S/C17H16N4O2S/c1-11(2)12-3-5-14(6-4-12)16-19-20-17(24-16)18-15(22)13-7-9-21(23)10-8-13/h3-11H,1-2H3,(H,18,20,22)
InChIKeyJAFOJFDBXMWSIN-UHFFFAOYSA-N
XLogP3.21
TPSA81.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-(methylsulfanylmethyl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 18275341
2-oxo-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]-1H-pyridine-4-carboxamide
CID 75380502
N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-propan-2-ylbenzamide
CID 848587
N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
CID 17397231
N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]-6-pyrazol-1-ylpyridine-3-carboxamide
CID 55522660
4-fluoro-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 741034
N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 82176843
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-propan-2-ylbenzamide
CID 26175383
1-benzyl-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]triazole-4-carboxamide
CID 24620826
4-ethyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 19225847
2-[methyl(methylsulfonyl)amino]-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 55606707
3,4-dimethyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 16813790

Frequently Asked Questions

What is the IUPAC name of 1-oxido-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]pyridin-1-ium-4-carboxamide?
The IUPAC name of 1-oxido-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]pyridin-1-ium-4-carboxamide (CID 75363244) is 1-oxido-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]pyridin-1-ium-4-carboxamide.
What is the SMILES notation for 1-oxido-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]pyridin-1-ium-4-carboxamide?
The canonical SMILES for 1-oxido-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]pyridin-1-ium-4-carboxamide is CC(C)c1ccc(-c2nnc(NC(=O)c3cc[n+]([O-])cc3)s2)cc1.
What is the InChIKey of 1-oxido-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]pyridin-1-ium-4-carboxamide?
The InChIKey is JAFOJFDBXMWSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-11(2)12-3-5-14(6-4-12)16-19-20-17(24-16)18-15(22)13-7-9-21(23)10-8-13/h3-11H,1-2H3,(H,18,20,22).
What are the key properties of 1-oxido-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]pyridin-1-ium-4-carboxamide?
1-oxido-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]pyridin-1-ium-4-carboxamide has a molecular weight of 340.41 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]pyridin-1-ium-4-carboxamide is sourced from PubChem (CID 75363244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).