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

C19H20N3O3S+ — CID 53293828

IUPACN-(2,5-dimethylphenyl)-3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
SMILESCc1ccc(C)c(NC(=O)CCSc2c(=O)o[nH][n+]2-c2ccccc2)c1
InChIInChI=1S/C19H19N3O3S/c1-13-8-9-14(2)16(12-13)20-17(23)10-11-26-18-19(24)25-21-22(18)15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3,(H-,20,21,23,24)/p+1
InChIKeyKOJCLVVZTKKXOP-UHFFFAOYSA-O
MW370.45 g/mol
LogP2.98
Rot. Bonds6

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

N-(2,5-dimethylphenyl)-3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide (PubChem CID 53293828) has the molecular formula C19H20N3O3S+ and a molecular weight of 370.45 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
PubChem CID53293828
Molecular FormulaC19H20N3O3S+
Molecular Weight370.45 g/mol
Exact Mass370.12
IUPAC NameN-(2,5-dimethylphenyl)-3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
SMILESCc1ccc(C)c(NC(=O)CCSc2c(=O)o[nH][n+]2-c2ccccc2)c1
InChIInChI=1S/C19H19N3O3S/c1-13-8-9-14(2)16(12-13)20-17(23)10-11-26-18-19(24)25-21-22(18)15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3,(H-,20,21,23,24)/p+1
InChIKeyKOJCLVVZTKKXOP-UHFFFAOYSA-O
XLogP2.98
TPSA78.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.98
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

3-[3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanoylamino]-4-methylbenzoic acid
CID 53293534
N-(3-chloro-4-fluorophenyl)-3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
CID 53293662
N-(4-chloro-2-methoxy-5-methylphenyl)-3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide
CID 53293512
3-benzylsulfanyl-N-(2,5-dimethylphenyl)propanamide
CID 8797847
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-[2-(trifluoromethoxy)phenyl]acetamide
CID 53291380
ethyl 2-[3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 53294279
N-(2,5-dimethylphenyl)-4-(methylamino)butanamide;hydrochloride
CID 119669251
N-(2,5-dimethylphenyl)-2-[(5-oxo-6-phenyl-1,2,4-triazinan-3-yl)sulfanyl]acetamide
CID 78228822
N-(2,6-dimethylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
CID 53293248
3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanyl-N-(2,5-dimethylphenyl)propanamide
CID 50841566
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 N-(2,5-dimethylphenyl)-3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide?
The IUPAC name of N-(2,5-dimethylphenyl)-3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide (CID 53293828) is N-(2,5-dimethylphenyl)-3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide is Cc1ccc(C)c(NC(=O)CCSc2c(=O)o[nH][n+]2-c2ccccc2)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide?
The InChIKey is KOJCLVVZTKKXOP-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19N3O3S/c1-13-8-9-14(2)16(12-13)20-17(23)10-11-26-18-19(24)25-21-22(18)15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3,(H-,20,21,23,24)/p+1.
What are the key properties of N-(2,5-dimethylphenyl)-3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide?
N-(2,5-dimethylphenyl)-3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide has a molecular weight of 370.45 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide is sourced from PubChem (CID 53293828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).