2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-quinolin-5-ylacetamide

C14H13N4O3S+ — CID 53291342

IUPAC2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-quinolin-5-ylacetamide
SMILESC[n+]1[nH]oc(=O)c1SCC(=O)Nc1cccc2ncccc12
InChIInChI=1S/C14H12N4O3S/c1-18-13(14(20)21-17-18)22-8-12(19)16-11-6-2-5-10-9(11)4-3-7-15-10/h2-7H,8H2,1H3,(H-,15,16,17,19,20)/p+1
InChIKeyAFYOEDSNBJPCFJ-UHFFFAOYSA-O
MW317.35 g/mol
LogP1.07
Rot. Bonds4

About 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-quinolin-5-ylacetamide

2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-quinolin-5-ylacetamide (PubChem CID 53291342) has the molecular formula C14H13N4O3S+ and a molecular weight of 317.35 g/mol. Its IUPAC name is 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-quinolin-5-ylacetamide.

Molecular Properties

Compound Name2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-quinolin-5-ylacetamide
PubChem CID53291342
Molecular FormulaC14H13N4O3S+
Molecular Weight317.35 g/mol
Exact Mass317.07
IUPAC Name2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-quinolin-5-ylacetamide
SMILESC[n+]1[nH]oc(=O)c1SCC(=O)Nc1cccc2ncccc12
InChIInChI=1S/C14H12N4O3S/c1-18-13(14(20)21-17-18)22-8-12(19)16-11-6-2-5-10-9(11)4-3-7-15-10/h2-7H,8H2,1H3,(H-,15,16,17,19,20)/p+1
InChIKeyAFYOEDSNBJPCFJ-UHFFFAOYSA-O
XLogP1.07
TPSA91.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-ethoxyphenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide
CID 53291584
3,3-dimethyl-N-quinolin-5-ylbutanamide
CID 24654624
2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-N-quinolin-5-ylacetamide
CID 43040259
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-quinolin-5-ylacetamide
CID 41364691
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-quinolin-5-ylacetamide
CID 43039525
2-chloro-N-quinolin-5-ylacetamide;hydrochloride
CID 155943918
[2-oxo-2-(quinolin-5-ylamino)ethyl] N,N-diethylcarbamodithioate
CID 43039225
N-(2-bromophenyl)-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
CID 53293644
N-quinolin-5-yl-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 11553194
2-(3-fluorophenyl)-N-quinolin-5-ylacetamide
CID 17391782
3-(3,5-dimethylpyrazolidin-4-yl)-N-quinolin-5-ylpropanamide
CID 134067274
2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylacetamide
CID 43040100

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-quinolin-5-ylacetamide?
The IUPAC name of 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-quinolin-5-ylacetamide (CID 53291342) is 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-quinolin-5-ylacetamide.
What is the SMILES notation for 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-quinolin-5-ylacetamide?
The canonical SMILES for 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-quinolin-5-ylacetamide is C[n+]1[nH]oc(=O)c1SCC(=O)Nc1cccc2ncccc12.
What is the InChIKey of 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-quinolin-5-ylacetamide?
The InChIKey is AFYOEDSNBJPCFJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H12N4O3S/c1-18-13(14(20)21-17-18)22-8-12(19)16-11-6-2-5-10-9(11)4-3-7-15-10/h2-7H,8H2,1H3,(H-,15,16,17,19,20)/p+1.
What are the key properties of 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-quinolin-5-ylacetamide?
2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-quinolin-5-ylacetamide has a molecular weight of 317.35 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-quinolin-5-ylacetamide is sourced from PubChem (CID 53291342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).