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

C14H18N3O4S+ — CID 53291912

IUPACN-(4-ethoxyphenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
SMILESCCOc1ccc(NC(=O)C(C)Sc2c(=O)o[nH][n+]2C)cc1
InChIInChI=1S/C14H17N3O4S/c1-4-20-11-7-5-10(6-8-11)15-12(18)9(2)22-13-14(19)21-16-17(13)3/h5-9H,4H2,1-3H3,(H-,15,16,18,19)/p+1
InChIKeyKQOFQPWFAKLPCR-UHFFFAOYSA-O
MW324.38 g/mol
LogP1.31
Rot. Bonds6

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

N-(4-ethoxyphenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide (PubChem CID 53291912) has the molecular formula C14H18N3O4S+ and a molecular weight of 324.38 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
PubChem CID53291912
Molecular FormulaC14H18N3O4S+
Molecular Weight324.38 g/mol
Exact Mass324.10
IUPAC NameN-(4-ethoxyphenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
SMILESCCOc1ccc(NC(=O)C(C)Sc2c(=O)o[nH][n+]2C)cc1
InChIInChI=1S/C14H17N3O4S/c1-4-20-11-7-5-10(6-8-11)15-12(18)9(2)22-13-14(19)21-16-17(13)3/h5-9H,4H2,1-3H3,(H-,15,16,18,19)/p+1
InChIKeyKQOFQPWFAKLPCR-UHFFFAOYSA-O
XLogP1.31
TPSA88.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.31
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-(4-ethoxyphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
CID 53293240
N-(4-fluorophenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide
CID 53292766
(2R)-N-(4-ethoxyphenyl)-2-(4-fluorophenyl)sulfanylpropanamide
CID 8740652
2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 53292792
N-(4-acetamidophenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
CID 53292848
4-[2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanoylamino]benzamide
CID 53292874
2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 53291864
4-[2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]benzamide
CID 53292820
N-[4-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]butanamide
CID 19629898
N-(4-ethoxyphenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide
CID 17434101
(2S)-N-(4-ethoxyphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42121877
2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-sulfamoylphenyl)butanamide
CID 53293098

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide (CID 53291912) is N-(4-ethoxyphenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide is CCOc1ccc(NC(=O)C(C)Sc2c(=O)o[nH][n+]2C)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide?
The InChIKey is KQOFQPWFAKLPCR-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H17N3O4S/c1-4-20-11-7-5-10(6-8-11)15-12(18)9(2)22-13-14(19)21-16-17(13)3/h5-9H,4H2,1-3H3,(H-,15,16,18,19)/p+1.
What are the key properties of N-(4-ethoxyphenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide?
N-(4-ethoxyphenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide has a molecular weight of 324.38 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide is sourced from PubChem (CID 53291912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).