3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-propan-2-ylphenyl)propanamide

C20H22N3O3S+ — CID 53293580

IUPAC3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
SMILESCC(C)c1ccc(NC(=O)CCSc2c(=O)o[nH][n+]2-c2ccccc2)cc1
InChIInChI=1S/C20H21N3O3S/c1-14(2)15-8-10-16(11-9-15)21-18(24)12-13-27-19-20(25)26-22-23(19)17-6-4-3-5-7-17/h3-11,14H,12-13H2,1-2H3,(H-,21,22,24,25)/p+1
InChIKeyINPHYJHTKDWIJH-UHFFFAOYSA-O
MW384.48 g/mol
LogP3.49
Rot. Bonds7

About 3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-propan-2-ylphenyl)propanamide

3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-propan-2-ylphenyl)propanamide (PubChem CID 53293580) has the molecular formula C20H22N3O3S+ and a molecular weight of 384.48 g/mol. Its IUPAC name is 3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-propan-2-ylphenyl)propanamide.

Molecular Properties

Compound Name3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
PubChem CID53293580
Molecular FormulaC20H22N3O3S+
Molecular Weight384.48 g/mol
Exact Mass384.14
IUPAC Name3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
SMILESCC(C)c1ccc(NC(=O)CCSc2c(=O)o[nH][n+]2-c2ccccc2)cc1
InChIInChI=1S/C20H21N3O3S/c1-14(2)15-8-10-16(11-9-15)21-18(24)12-13-27-19-20(25)26-22-23(19)17-6-4-3-5-7-17/h3-11,14H,12-13H2,1-2H3,(H-,21,22,24,25)/p+1
InChIKeyINPHYJHTKDWIJH-UHFFFAOYSA-O
XLogP3.49
TPSA78.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-fluorophenyl)-3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
CID 53293662
butyl 4-[3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]benzoate
CID 53293396
3-phenylsulfanyl-N-(4-propan-2-ylphenyl)propanamide
CID 23973484
2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 53292792
N-naphthalen-2-yl-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
CID 53292036
3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-nitrophenyl)propanamide
CID 53293752
3-phenyl-N-(4-propan-2-ylphenyl)propanamide
CID 819687
N-(2-bromophenyl)-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
CID 53293644
N-(2-methylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
CID 53292076
2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 53292976
N-[4-[3-(2-chlorophenyl)sulfanylpropanoylamino]phenyl]-3-methylbutanamide
CID 33026059
N-(2-ethyl-6-methylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
CID 53292842

Frequently Asked Questions

What is the IUPAC name of 3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-propan-2-ylphenyl)propanamide?
The IUPAC name of 3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-propan-2-ylphenyl)propanamide (CID 53293580) is 3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-propan-2-ylphenyl)propanamide.
What is the SMILES notation for 3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-propan-2-ylphenyl)propanamide?
The canonical SMILES for 3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-propan-2-ylphenyl)propanamide is CC(C)c1ccc(NC(=O)CCSc2c(=O)o[nH][n+]2-c2ccccc2)cc1.
What is the InChIKey of 3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-propan-2-ylphenyl)propanamide?
The InChIKey is INPHYJHTKDWIJH-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21N3O3S/c1-14(2)15-8-10-16(11-9-15)21-18(24)12-13-27-19-20(25)26-22-23(19)17-6-4-3-5-7-17/h3-11,14H,12-13H2,1-2H3,(H-,21,22,24,25)/p+1.
What are the key properties of 3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-propan-2-ylphenyl)propanamide?
3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-propan-2-ylphenyl)propanamide has a molecular weight of 384.48 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-propan-2-ylphenyl)propanamide is sourced from PubChem (CID 53293580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).