N,N-dibutyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C21H31N3O5S — CID 658441

IUPACN,N-dibutyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCCCCN(CCCC)C(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1
InChIInChI=1S/C21H31N3O5S/c1-6-8-10-24(11-9-7-2)18(25)14-30-21-23-22-20(29-21)15-12-16(26-3)19(28-5)17(13-15)27-4/h12-13H,6-11,14H2,1-5H3
InChIKeyTXXZSJKVKLAVKZ-UHFFFAOYSA-N
MW437.56 g/mol
LogP4.28
Rot. Bonds13

About N,N-dibutyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N,N-dibutyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 658441) has the molecular formula C21H31N3O5S and a molecular weight of 437.56 g/mol. Its IUPAC name is N,N-dibutyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN,N-dibutyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID658441
Molecular FormulaC21H31N3O5S
Molecular Weight437.56 g/mol
Exact Mass437.20
IUPAC NameN,N-dibutyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCCCCN(CCCC)C(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1
InChIInChI=1S/C21H31N3O5S/c1-6-8-10-24(11-9-7-2)18(25)14-30-21-23-22-20(29-21)15-12-16(26-3)19(28-5)17(13-15)27-4/h12-13H,6-11,14H2,1-5H3
InChIKeyTXXZSJKVKLAVKZ-UHFFFAOYSA-N
XLogP4.28
TPSA86.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

Ethyl 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 330196
2-{[5-(4-Methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-(pyrrolidin-1-yl)ethan-1-one
CID 859852
2-(3,4,5-Trimethoxyphenyl)-1,3,4-oxadiazole
CID 765546
2-[5-(2,4-Dimethoxy-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-1-(3-methyl-piperidin-1-yl)-ethanone
CID 651718
3,4,5-trimethoxy-N-({5-[(2-oxo-2-piperidin-1-ylethyl)thio]-1,3,4-oxadiazol-2-yl}methyl)benzamide
CID 3235759
2-[[5-(4-Methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 865334
1-Phenyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 3236579
2-[[2-(3-Methoxyphenyl)-1,3-dioxolan-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 6480450
2-[(2-Chloro-6-fluorobenzyl)sulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 1115131
1,3,4-Oxadiazole, 2,5-bis(3,4,5-trimethoxyphenyl)-
CID 31840
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]thio]acetamide
CID 645157
2-[5-(2,4-Dimethoxy-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-1-piperidin-1-yl-ethanone
CID 645460

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N,N-dibutyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 658441) is N,N-dibutyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N,N-dibutyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N,N-dibutyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is CCCCN(CCCC)C(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1.
What is the InChIKey of N,N-dibutyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is TXXZSJKVKLAVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O5S/c1-6-8-10-24(11-9-7-2)18(25)14-30-21-23-22-20(29-21)15-12-16(26-3)19(28-5)17(13-15)27-4/h12-13H,6-11,14H2,1-5H3.
What are the key properties of N,N-dibutyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N,N-dibutyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 437.56 g/mol, XLogP of 4.28, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 658441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).