2-[[2-(3-methoxyphenyl)-1,3-dioxolan-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole

C22H24N2O7S — CID 6480450

IUPAC2-[[2-(3-methoxyphenyl)-1,3-dioxolan-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1cccc(C2(CSc3nnc(-c4cc(OC)c(OC)c(OC)c4)o3)OCCO2)c1
InChIInChI=1S/C22H24N2O7S/c1-25-16-7-5-6-15(12-16)22(29-8-9-30-22)13-32-21-24-23-20(31-21)14-10-17(26-2)19(28-4)18(11-14)27-3/h5-7,10-12H,8-9,13H2,1-4H3
InChIKeyMCANDKQIEDNXFO-UHFFFAOYSA-N
MW460.51 g/mol
LogP3.76
Rot. Bonds9

About 2-[[2-(3-methoxyphenyl)-1,3-dioxolan-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole

2-[[2-(3-methoxyphenyl)-1,3-dioxolan-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole (PubChem CID 6480450) has the molecular formula C22H24N2O7S and a molecular weight of 460.51 g/mol. Its IUPAC name is 2-[[2-(3-methoxyphenyl)-1,3-dioxolan-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[2-(3-methoxyphenyl)-1,3-dioxolan-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
PubChem CID6480450
Molecular FormulaC22H24N2O7S
Molecular Weight460.51 g/mol
Exact Mass460.13
IUPAC Name2-[[2-(3-methoxyphenyl)-1,3-dioxolan-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1cccc(C2(CSc3nnc(-c4cc(OC)c(OC)c(OC)c4)o3)OCCO2)c1
InChIInChI=1S/C22H24N2O7S/c1-25-16-7-5-6-15(12-16)22(29-8-9-30-22)13-32-21-24-23-20(31-21)14-10-17(26-2)19(28-4)18(11-14)27-3/h5-7,10-12H,8-9,13H2,1-4H3
InChIKeyMCANDKQIEDNXFO-UHFFFAOYSA-N
XLogP3.76
TPSA94.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-methoxyphenyl)-1,3-dioxolan-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[2-(3-methoxyphenyl)-1,3-dioxolan-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole (CID 6480450) is 2-[[2-(3-methoxyphenyl)-1,3-dioxolan-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[2-(3-methoxyphenyl)-1,3-dioxolan-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[2-(3-methoxyphenyl)-1,3-dioxolan-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole is COc1cccc(C2(CSc3nnc(-c4cc(OC)c(OC)c(OC)c4)o3)OCCO2)c1.
What is the InChIKey of 2-[[2-(3-methoxyphenyl)-1,3-dioxolan-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is MCANDKQIEDNXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O7S/c1-25-16-7-5-6-15(12-16)22(29-8-9-30-22)13-32-21-24-23-20(31-21)14-10-17(26-2)19(28-4)18(11-14)27-3/h5-7,10-12H,8-9,13H2,1-4H3.
What are the key properties of 2-[[2-(3-methoxyphenyl)-1,3-dioxolan-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
2-[[2-(3-methoxyphenyl)-1,3-dioxolan-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 460.51 g/mol, XLogP of 3.76, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-methoxyphenyl)-1,3-dioxolan-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 6480450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).