[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate

C22H22N2O5S2 — CID 16600759

IUPAC[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCOc1ccc(-c2noc(CCC(=O)Oc3ccc(C4SCCS4)cc3OC)n2)cc1
InChIInChI=1S/C22H22N2O5S2/c1-26-16-6-3-14(4-7-16)21-23-19(29-24-21)9-10-20(25)28-17-8-5-15(13-18(17)27-2)22-30-11-12-31-22/h3-8,13,22H,9-12H2,1-2H3
InChIKeyTUPCGWODCLCJBP-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.77
Rot. Bonds8

About [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate

[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate (PubChem CID 16600759) has the molecular formula C22H22N2O5S2 and a molecular weight of 458.56 g/mol. Its IUPAC name is [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate.

Molecular Properties

Compound Name[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
PubChem CID16600759
Molecular FormulaC22H22N2O5S2
Molecular Weight458.56 g/mol
Exact Mass458.10
IUPAC Name[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCOc1ccc(-c2noc(CCC(=O)Oc3ccc(C4SCCS4)cc3OC)n2)cc1
InChIInChI=1S/C22H22N2O5S2/c1-26-16-6-3-14(4-7-16)21-23-19(29-24-21)9-10-20(25)28-17-8-5-15(13-18(17)27-2)22-30-11-12-31-22/h3-8,13,22H,9-12H2,1-2H3
InChIKeyTUPCGWODCLCJBP-UHFFFAOYSA-N
XLogP4.77
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2-bromo-4-chlorophenyl) 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 24594435
(4-fluorophenyl) 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 24592484
(4-chlorophenyl) 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 24592474
N-[(3,4-dimethoxyphenyl)methyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 17442023
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(1,3-dithian-2-yl)benzoate
CID 32877640
methyl 3-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)propanoate
CID 44543077
[4-(1,3,4-oxadiazol-2-yl)phenyl] 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 16595101
N-[(1R)-1-cyclopropylethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 42101944
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 46420241
methyl 3-[3-[4-(methoxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanoate
CID 22343336
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 55651467
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]propanamide
CID 33081665

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The IUPAC name of [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate (CID 16600759) is [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate.
What is the SMILES notation for [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The canonical SMILES for [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate is COc1ccc(-c2noc(CCC(=O)Oc3ccc(C4SCCS4)cc3OC)n2)cc1.
What is the InChIKey of [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The InChIKey is TUPCGWODCLCJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S2/c1-26-16-6-3-14(4-7-16)21-23-19(29-24-21)9-10-20(25)28-17-8-5-15(13-18(17)27-2)22-30-11-12-31-22/h3-8,13,22H,9-12H2,1-2H3.
What are the key properties of [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate?
[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate has a molecular weight of 458.56 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate is sourced from PubChem (CID 16600759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).