N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C20H19N3O5S — CID 9267822

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCc1cccc(OCc2nnc(SCC(=O)NCc3ccc4c(c3)OCO4)o2)c1
InChIInChI=1S/C20H19N3O5S/c1-13-3-2-4-15(7-13)25-10-19-22-23-20(28-19)29-11-18(24)21-9-14-5-6-16-17(8-14)27-12-26-16/h2-8H,9-12H2,1H3,(H,21,24)
InChIKeyFQVNWACRXTYFHY-UHFFFAOYSA-N
MW413.46 g/mol
LogP3.09
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 9267822) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID9267822
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCc1cccc(OCc2nnc(SCC(=O)NCc3ccc4c(c3)OCO4)o2)c1
InChIInChI=1S/C20H19N3O5S/c1-13-3-2-4-15(7-13)25-10-19-22-23-20(28-19)29-11-18(24)21-9-14-5-6-16-17(8-14)27-12-26-16/h2-8H,9-12H2,1H3,(H,21,24)
InChIKeyFQVNWACRXTYFHY-UHFFFAOYSA-N
XLogP3.09
TPSA95.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 9267822) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is Cc1cccc(OCc2nnc(SCC(=O)NCc3ccc4c(c3)OCO4)o2)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is FQVNWACRXTYFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-13-3-2-4-15(7-13)25-10-19-22-23-20(28-19)29-11-18(24)21-9-14-5-6-16-17(8-14)27-12-26-16/h2-8H,9-12H2,1H3,(H,21,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 413.46 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 9267822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).