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

C17H14ClFN3O3S+ — CID 53293662

IUPACN-(3-chloro-4-fluorophenyl)-3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
SMILESO=C(CCSc1c(=O)o[nH][n+]1-c1ccccc1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H13ClFN3O3S/c18-13-10-11(6-7-14(13)19)20-15(23)8-9-26-16-17(24)25-21-22(16)12-4-2-1-3-5-12/h1-7,10H,8-9H2,(H-,20,21,23,24)/p+1
InChIKeyCSSJFHJZJUKXMR-UHFFFAOYSA-O
MW394.84 g/mol
LogP3.16
Rot. Bonds6

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

N-(3-chloro-4-fluorophenyl)-3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide (PubChem CID 53293662) has the molecular formula C17H14ClFN3O3S+ and a molecular weight of 394.84 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
PubChem CID53293662
Molecular FormulaC17H14ClFN3O3S+
Molecular Weight394.84 g/mol
Exact Mass394.04
IUPAC NameN-(3-chloro-4-fluorophenyl)-3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
SMILESO=C(CCSc1c(=O)o[nH][n+]1-c1ccccc1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H13ClFN3O3S/c18-13-10-11(6-7-14(13)19)20-15(23)8-9-26-16-17(24)25-21-22(16)12-4-2-1-3-5-12/h1-7,10H,8-9H2,(H-,20,21,23,24)/p+1
InChIKeyCSSJFHJZJUKXMR-UHFFFAOYSA-O
XLogP3.16
TPSA78.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.84
LogP ≤ 53.16
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-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 53293580
3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 53293804
butyl 4-[3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]benzoate
CID 53293396
2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 53291510
N-(3-chloro-4-fluorophenyl)-2-phenylacetamide
CID 871803
2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide
CID 53291728
4-amino-N-(3-chloro-4-fluorophenyl)butanamide
CID 22692197
4-chloro-N-(3-chloro-4-fluorophenyl)butanamide
CID 3442191
N-(2,3-dichlorophenyl)-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
CID 53293686
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
CID 53294170
N-(3-chloro-4-fluorophenyl)-3-(4-phenoxyanilino)propanamide
CID 109038759
N-(3-chloro-4-fluorophenyl)-2-phenoxyacetamide
CID 924892

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide (CID 53293662) is N-(3-chloro-4-fluorophenyl)-3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide is O=C(CCSc1c(=O)o[nH][n+]1-c1ccccc1)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide?
The InChIKey is CSSJFHJZJUKXMR-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H13ClFN3O3S/c18-13-10-11(6-7-14(13)19)20-15(23)8-9-26-16-17(24)25-21-22(16)12-4-2-1-3-5-12/h1-7,10H,8-9H2,(H-,20,21,23,24)/p+1.
What are the key properties of N-(3-chloro-4-fluorophenyl)-3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide?
N-(3-chloro-4-fluorophenyl)-3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide has a molecular weight of 394.84 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide is sourced from PubChem (CID 53293662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).