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

C18H17ClN3O4S+ — CID 53292646

IUPACN-(3-chlorophenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide
SMILESCOc1ccc(-[n+]2[nH]oc(=O)c2SC(C)C(=O)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C18H16ClN3O4S/c1-11(16(23)20-13-5-3-4-12(19)10-13)27-17-18(24)26-21-22(17)14-6-8-15(25-2)9-7-14/h3-11H,1-2H3,(H-,20,21,23,24)/p+1
InChIKeyIYHCNBQVFNFURS-UHFFFAOYSA-O
MW406.87 g/mol
LogP3.03
Rot. Bonds6

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

N-(3-chlorophenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide (PubChem CID 53292646) has the molecular formula C18H17ClN3O4S+ and a molecular weight of 406.87 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide
PubChem CID53292646
Molecular FormulaC18H17ClN3O4S+
Molecular Weight406.87 g/mol
Exact Mass406.06
IUPAC NameN-(3-chlorophenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide
SMILESCOc1ccc(-[n+]2[nH]oc(=O)c2SC(C)C(=O)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C18H16ClN3O4S/c1-11(16(23)20-13-5-3-4-12(19)10-13)27-17-18(24)26-21-22(17)14-6-8-15(25-2)9-7-14/h3-11H,1-2H3,(H-,20,21,23,24)/p+1
InChIKeyIYHCNBQVFNFURS-UHFFFAOYSA-O
XLogP3.03
TPSA88.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-[2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanoylamino]benzoic acid
CID 53292704
2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 53292792
N-(5-chloro-2-methoxyphenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide
CID 53292738
N-(4-fluorophenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide
CID 53292766
N-naphthalen-2-yl-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
CID 53292036
N-(3,4-difluorophenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]butanamide
CID 53292918
N-(4-acetamidophenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
CID 53292848
2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]-N-(4-methylphenyl)butanamide
CID 53293140
4-[2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]benzamide
CID 53292820
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-[(1S)-1-(4-methoxyphenyl)propyl]azanium
CID 8646046
N-(3-chlorophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 16538787
(2R)-N-(3-chlorophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7897453

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide?
The IUPAC name of N-(3-chlorophenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide (CID 53292646) is N-(3-chlorophenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide?
The canonical SMILES for N-(3-chlorophenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide is COc1ccc(-[n+]2[nH]oc(=O)c2SC(C)C(=O)Nc2cccc(Cl)c2)cc1.
What is the InChIKey of N-(3-chlorophenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide?
The InChIKey is IYHCNBQVFNFURS-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H16ClN3O4S/c1-11(16(23)20-13-5-3-4-12(19)10-13)27-17-18(24)26-21-22(17)14-6-8-15(25-2)9-7-14/h3-11H,1-2H3,(H-,20,21,23,24)/p+1.
What are the key properties of N-(3-chlorophenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide?
N-(3-chlorophenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide has a molecular weight of 406.87 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide is sourced from PubChem (CID 53292646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).