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

C20H21ClN3O5S+ — CID 53293512

IUPACN-(4-chloro-2-methoxy-5-methylphenyl)-3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide
SMILESCOc1ccc(-[n+]2[nH]oc(=O)c2SCCC(=O)Nc2cc(C)c(Cl)cc2OC)cc1
InChIInChI=1S/C20H20ClN3O5S/c1-12-10-16(17(28-3)11-15(12)21)22-18(25)8-9-30-19-20(26)29-23-24(19)13-4-6-14(27-2)7-5-13/h4-7,10-11H,8-9H2,1-3H3,(H-,22,23,25,26)/p+1
InChIKeyCQTAWIAUIGTHQV-UHFFFAOYSA-O
MW450.92 g/mol
LogP3.34
Rot. Bonds8

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

N-(4-chloro-2-methoxy-5-methylphenyl)-3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide (PubChem CID 53293512) has the molecular formula C20H21ClN3O5S+ and a molecular weight of 450.92 g/mol. Its IUPAC name is N-(4-chloro-2-methoxy-5-methylphenyl)-3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-chloro-2-methoxy-5-methylphenyl)-3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide
PubChem CID53293512
Molecular FormulaC20H21ClN3O5S+
Molecular Weight450.92 g/mol
Exact Mass450.09
IUPAC NameN-(4-chloro-2-methoxy-5-methylphenyl)-3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide
SMILESCOc1ccc(-[n+]2[nH]oc(=O)c2SCCC(=O)Nc2cc(C)c(Cl)cc2OC)cc1
InChIInChI=1S/C20H20ClN3O5S/c1-12-10-16(17(28-3)11-15(12)21)22-18(25)8-9-30-19-20(26)29-23-24(19)13-4-6-14(27-2)7-5-13/h4-7,10-11H,8-9H2,1-3H3,(H-,22,23,25,26)/p+1
InChIKeyCQTAWIAUIGTHQV-UHFFFAOYSA-O
XLogP3.34
TPSA97.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.92
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-fluorophenyl)sulfanylpropanamide
CID 4781884
N-(4-chloro-2-methoxy-5-methylphenyl)-5-(4-methoxyphenyl)-5-oxopentanamide
CID 55914142
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-(4-chloro-2-methoxy-5-methylphenyl)-4-oxopentanamide
CID 60637672
N-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-chlorophenyl)propanamide
CID 19220940
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 84919661
N-(4-chloro-2-methoxy-5-methylphenyl)-5-hydroxypentanamide
CID 79018979
N-(4-chloro-2-methoxy-5-methylphenyl)-2-naphthalen-2-ylsulfanylacetamide
CID 7402984
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(methylamino)acetamide
CID 24702273
N-(4-chloro-2-methoxy-5-methylphenyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 4799937
N-(4-chloro-2-methoxy-5-methylphenyl)-2-phenylsulfanylacetamide
CID 895197

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide?
The IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide (CID 53293512) is N-(4-chloro-2-methoxy-5-methylphenyl)-3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(4-chloro-2-methoxy-5-methylphenyl)-3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide?
The canonical SMILES for N-(4-chloro-2-methoxy-5-methylphenyl)-3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide is COc1ccc(-[n+]2[nH]oc(=O)c2SCCC(=O)Nc2cc(C)c(Cl)cc2OC)cc1.
What is the InChIKey of N-(4-chloro-2-methoxy-5-methylphenyl)-3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide?
The InChIKey is CQTAWIAUIGTHQV-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20ClN3O5S/c1-12-10-16(17(28-3)11-15(12)21)22-18(25)8-9-30-19-20(26)29-23-24(19)13-4-6-14(27-2)7-5-13/h4-7,10-11H,8-9H2,1-3H3,(H-,22,23,25,26)/p+1.
What are the key properties of N-(4-chloro-2-methoxy-5-methylphenyl)-3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide?
N-(4-chloro-2-methoxy-5-methylphenyl)-3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide has a molecular weight of 450.92 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methoxy-5-methylphenyl)-3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide is sourced from PubChem (CID 53293512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).