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

C18H18N3O3S+ — CID 53292076

IUPACN-(2-methylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
SMILESCc1ccccc1NC(=O)C(C)Sc1c(=O)o[nH][n+]1-c1ccccc1
InChIInChI=1S/C18H17N3O3S/c1-12-8-6-7-11-15(12)19-16(22)13(2)25-17-18(23)24-20-21(17)14-9-4-3-5-10-14/h3-11,13H,1-2H3,(H-,19,20,22,23)/p+1
InChIKeyMCNFSUPZVHQNKN-UHFFFAOYSA-O
MW356.43 g/mol
LogP2.67
Rot. Bonds5

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

N-(2-methylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide (PubChem CID 53292076) has the molecular formula C18H18N3O3S+ and a molecular weight of 356.43 g/mol. Its IUPAC name is N-(2-methylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
PubChem CID53292076
Molecular FormulaC18H18N3O3S+
Molecular Weight356.43 g/mol
Exact Mass356.11
IUPAC NameN-(2-methylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
SMILESCc1ccccc1NC(=O)C(C)Sc1c(=O)o[nH][n+]1-c1ccccc1
InChIInChI=1S/C18H17N3O3S/c1-12-8-6-7-11-15(12)19-16(22)13(2)25-17-18(23)24-20-21(17)14-9-4-3-5-10-14/h3-11,13H,1-2H3,(H-,19,20,22,23)/p+1
InChIKeyMCNFSUPZVHQNKN-UHFFFAOYSA-O
XLogP2.67
TPSA78.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.67
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-(2-ethyl-6-methylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
CID 53292842
N-(4-acetamidophenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
CID 53292848
N-naphthalen-2-yl-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
CID 53292036
4-[2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]benzamide
CID 53292820
N-(2,6-dimethylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
CID 53293248
2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(2-methylphenyl)butanamide
CID 53293124
N-(3,4-dimethylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
CID 53293336
2-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylbenzoic acid
CID 17494567
ethyl 2-[2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 53292588
2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[2-(trifluoromethoxy)phenyl]butanamide
CID 53292992
N-(4-acetamidophenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
CID 53293082
N-(5-chloro-2-methoxyphenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide
CID 53292738

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide?
The IUPAC name of N-(2-methylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide (CID 53292076) is N-(2-methylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(2-methylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide?
The canonical SMILES for N-(2-methylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide is Cc1ccccc1NC(=O)C(C)Sc1c(=O)o[nH][n+]1-c1ccccc1.
What is the InChIKey of N-(2-methylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide?
The InChIKey is MCNFSUPZVHQNKN-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H17N3O3S/c1-12-8-6-7-11-15(12)19-16(22)13(2)25-17-18(23)24-20-21(17)14-9-4-3-5-10-14/h3-11,13H,1-2H3,(H-,19,20,22,23)/p+1.
What are the key properties of N-(2-methylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide?
N-(2-methylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide has a molecular weight of 356.43 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide is sourced from PubChem (CID 53292076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).