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

C21H21N3O5S — CID 2086157

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCc1ccc(C)c(OCc2nnc(SCC(=O)NCc3ccc4c(c3)OCO4)o2)c1
InChIInChI=1S/C21H21N3O5S/c1-13-3-4-14(2)17(7-13)26-10-20-23-24-21(29-20)30-11-19(25)22-9-15-5-6-16-18(8-15)28-12-27-16/h3-8H,9-12H2,1-2H3,(H,22,25)
InChIKeyKHRUYGDISZSOKW-UHFFFAOYSA-N
MW427.48 g/mol
LogP3.40
Rot. Bonds8

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 2086157) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID2086157
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCc1ccc(C)c(OCc2nnc(SCC(=O)NCc3ccc4c(c3)OCO4)o2)c1
InChIInChI=1S/C21H21N3O5S/c1-13-3-4-14(2)17(7-13)26-10-20-23-24-21(29-20)30-11-19(25)22-9-15-5-6-16-18(8-15)28-12-27-16/h3-8H,9-12H2,1-2H3,(H,22,25)
InChIKeyKHRUYGDISZSOKW-UHFFFAOYSA-N
XLogP3.40
TPSA95.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-{[5-({2-[(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl}thio)-1,3,4-oxadiazol-2-yl]methyl}-2-(4-chlorophenoxy)acetamide
CID 3241994
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 2548280
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 16328359
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9267822
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 16328890
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 16328947
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 177374549
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 177374551
Cambridge id 6735698
CID 2912407
N-[(4-fluorophenyl)methyl]-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7611603
2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 7957865
2-[[5-[(1S)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 8258325

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 2086157) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is Cc1ccc(C)c(OCc2nnc(SCC(=O)NCc3ccc4c(c3)OCO4)o2)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is KHRUYGDISZSOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-13-3-4-14(2)17(7-13)26-10-20-23-24-21(29-20)30-11-19(25)22-9-15-5-6-16-18(8-15)28-12-27-16/h3-8H,9-12H2,1-2H3,(H,22,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 427.48 g/mol, XLogP of 3.40, 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-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2086157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).