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

C22H26N4O5S — CID 650945

IUPACN-(2,5-dimethoxyphenyl)-2-[[4-ethyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(COc2cccc(OC)c2)nnc1SCC(=O)Nc1cc(OC)ccc1OC
InChIInChI=1S/C22H26N4O5S/c1-5-26-20(13-31-17-8-6-7-15(11-17)28-2)24-25-22(26)32-14-21(27)23-18-12-16(29-3)9-10-19(18)30-4/h6-12H,5,13-14H2,1-4H3,(H,23,27)
InChIKeySSCALBIORGWTNW-UHFFFAOYSA-N
MW458.54 g/mol
LogP3.63
Rot. Bonds11

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

N-(2,5-dimethoxyphenyl)-2-[[4-ethyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 650945) has the molecular formula C22H26N4O5S and a molecular weight of 458.54 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-2-[[4-ethyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-2-[[4-ethyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID650945
Molecular FormulaC22H26N4O5S
Molecular Weight458.54 g/mol
Exact Mass458.16
IUPAC NameN-(2,5-dimethoxyphenyl)-2-[[4-ethyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(COc2cccc(OC)c2)nnc1SCC(=O)Nc1cc(OC)ccc1OC
InChIInChI=1S/C22H26N4O5S/c1-5-26-20(13-31-17-8-6-7-15(11-17)28-2)24-25-22(26)32-14-21(27)23-18-12-16(29-3)9-10-19(18)30-4/h6-12H,5,13-14H2,1-4H3,(H,23,27)
InChIKeySSCALBIORGWTNW-UHFFFAOYSA-N
XLogP3.63
TPSA96.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(2,5-dimethoxyphenyl)-2-[[4-ethyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-2-[[4-ethyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,5-dimethoxyphenyl)-2-[[4-ethyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 650945) is N-(2,5-dimethoxyphenyl)-2-[[4-ethyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-2-[[4-ethyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-2-[[4-ethyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(COc2cccc(OC)c2)nnc1SCC(=O)Nc1cc(OC)ccc1OC.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-2-[[4-ethyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is SSCALBIORGWTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5S/c1-5-26-20(13-31-17-8-6-7-15(11-17)28-2)24-25-22(26)32-14-21(27)23-18-12-16(29-3)9-10-19(18)30-4/h6-12H,5,13-14H2,1-4H3,(H,23,27).
What are the key properties of N-(2,5-dimethoxyphenyl)-2-[[4-ethyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,5-dimethoxyphenyl)-2-[[4-ethyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 458.54 g/mol, XLogP of 3.63, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-2-[[4-ethyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 650945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).