N-(2-ethyl-6-methylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide

C20H22N3O3S+ — CID 53292842

IUPACN-(2-ethyl-6-methylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
SMILESCCc1cccc(C)c1NC(=O)C(C)Sc1c(=O)o[nH][n+]1-c1ccccc1
InChIInChI=1S/C20H21N3O3S/c1-4-15-10-8-9-13(2)17(15)21-18(24)14(3)27-19-20(25)26-22-23(19)16-11-6-5-7-12-16/h5-12,14H,4H2,1-3H3,(H-,21,22,24,25)/p+1
InChIKeyOKUFWZRIFJAMSS-UHFFFAOYSA-O
MW384.48 g/mol
LogP3.23
Rot. Bonds6

About N-(2-ethyl-6-methylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide

N-(2-ethyl-6-methylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide (PubChem CID 53292842) has the molecular formula C20H22N3O3S+ and a molecular weight of 384.48 g/mol. Its IUPAC name is N-(2-ethyl-6-methylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2-ethyl-6-methylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
PubChem CID53292842
Molecular FormulaC20H22N3O3S+
Molecular Weight384.48 g/mol
Exact Mass384.14
IUPAC NameN-(2-ethyl-6-methylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
SMILESCCc1cccc(C)c1NC(=O)C(C)Sc1c(=O)o[nH][n+]1-c1ccccc1
InChIInChI=1S/C20H21N3O3S/c1-4-15-10-8-9-13(2)17(15)21-18(24)14(3)27-19-20(25)26-22-23(19)16-11-6-5-7-12-16/h5-12,14H,4H2,1-3H3,(H-,21,22,24,25)/p+1
InChIKeyOKUFWZRIFJAMSS-UHFFFAOYSA-O
XLogP3.23
TPSA78.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(2-ethyl-6-methylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,6-dimethylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
CID 53293248
N-(2-methylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
CID 53292076
4-[2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]benzamide
CID 53292820
N-naphthalen-2-yl-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
CID 53292036
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-ethyl-6-methylphenyl)propanamide
CID 23886481
N-(3,4-dimethylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
CID 53293336
N-(4-acetamidophenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
CID 53293082
2-(3-aminophenyl)sulfanyl-N-(2-ethyl-6-methylphenyl)propanamide
CID 18894207
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(2-ethyl-6-methylphenyl)propanamide
CID 23801598
N-(2-ethyl-6-methylphenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136687420
N-(2-ethyl-6-methylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 44639274
2-[[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895585

Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-6-methylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide?
The IUPAC name of N-(2-ethyl-6-methylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide (CID 53292842) is N-(2-ethyl-6-methylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(2-ethyl-6-methylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide?
The canonical SMILES for N-(2-ethyl-6-methylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide is CCc1cccc(C)c1NC(=O)C(C)Sc1c(=O)o[nH][n+]1-c1ccccc1.
What is the InChIKey of N-(2-ethyl-6-methylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide?
The InChIKey is OKUFWZRIFJAMSS-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21N3O3S/c1-4-15-10-8-9-13(2)17(15)21-18(24)14(3)27-19-20(25)26-22-23(19)16-11-6-5-7-12-16/h5-12,14H,4H2,1-3H3,(H-,21,22,24,25)/p+1.
What are the key properties of N-(2-ethyl-6-methylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide?
N-(2-ethyl-6-methylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide has a molecular weight of 384.48 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-6-methylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide is sourced from PubChem (CID 53292842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).