N-(2,5-dimethoxyphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H22N6O4S — CID 53128222

IUPACN-(2,5-dimethoxyphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2nnc(-c3nc(-c4ccc(C)cc4)no3)n2C)c1
InChIInChI=1S/C22H22N6O4S/c1-13-5-7-14(8-6-13)19-24-21(32-27-19)20-25-26-22(28(20)2)33-12-18(29)23-16-11-15(30-3)9-10-17(16)31-4/h5-11H,12H2,1-4H3,(H,23,29)
InChIKeyLBUAAHCXTSOZTN-UHFFFAOYSA-N
MW466.52 g/mol
LogP3.59
Rot. Bonds8

About N-(2,5-dimethoxyphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,5-dimethoxyphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 53128222) has the molecular formula C22H22N6O4S and a molecular weight of 466.52 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID53128222
Molecular FormulaC22H22N6O4S
Molecular Weight466.52 g/mol
Exact Mass466.14
IUPAC NameN-(2,5-dimethoxyphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2nnc(-c3nc(-c4ccc(C)cc4)no3)n2C)c1
InChIInChI=1S/C22H22N6O4S/c1-13-5-7-14(8-6-13)19-24-21(32-27-19)20-25-26-22(28(20)2)33-12-18(29)23-16-11-15(30-3)9-10-17(16)31-4/h5-11H,12H2,1-4H3,(H,23,29)
InChIKeyLBUAAHCXTSOZTN-UHFFFAOYSA-N
XLogP3.59
TPSA117.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(2,5-dimethoxyphenyl)-2-[[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53128148
N-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53128182
N-(2,4-dimethoxyphenyl)-2-[[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53128128
N-(4-methoxyphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53128206
N-(2-chloro-4-methylphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53128197
2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 53128236
N-(2,5-dimethoxyphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1072545
N-(2,5-dimethoxyphenyl)-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 33164584
2-[[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 53128146
2-[[4-ethyl-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 53127992
N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3996618
N-(4-ethylphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53128181

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,5-dimethoxyphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 53128222) is N-(2,5-dimethoxyphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(OC)c(NC(=O)CSc2nnc(-c3nc(-c4ccc(C)cc4)no3)n2C)c1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is LBUAAHCXTSOZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O4S/c1-13-5-7-14(8-6-13)19-24-21(32-27-19)20-25-26-22(28(20)2)33-12-18(29)23-16-11-15(30-3)9-10-17(16)31-4/h5-11H,12H2,1-4H3,(H,23,29).
What are the key properties of N-(2,5-dimethoxyphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,5-dimethoxyphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 466.52 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 53128222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).