2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide

C22H26N4O5S2 — CID 16537453

IUPAC2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CSc2nnc(-c3cccs3)n2CC2CCCO2)cc(OC)c1OC
InChIInChI=1S/C22H26N4O5S2/c1-28-16-10-14(11-17(29-2)20(16)30-3)23-19(27)13-33-22-25-24-21(18-7-5-9-32-18)26(22)12-15-6-4-8-31-15/h5,7,9-11,15H,4,6,8,12-13H2,1-3H3,(H,23,27)
InChIKeyVDXUCPZUCJLUCI-UHFFFAOYSA-N
MW490.61 g/mol
LogP3.94
Rot. Bonds10

About 2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide

2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 16537453) has the molecular formula C22H26N4O5S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
PubChem CID16537453
Molecular FormulaC22H26N4O5S2
Molecular Weight490.61 g/mol
Exact Mass490.13
IUPAC Name2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CSc2nnc(-c3cccs3)n2CC2CCCO2)cc(OC)c1OC
InChIInChI=1S/C22H26N4O5S2/c1-28-16-10-14(11-17(29-2)20(16)30-3)23-19(27)13-33-22-25-24-21(18-7-5-9-32-18)26(22)12-15-6-4-8-31-15/h5,7,9-11,15H,4,6,8,12-13H2,1-3H3,(H,23,27)
InChIKeyVDXUCPZUCJLUCI-UHFFFAOYSA-N
XLogP3.94
TPSA96.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(3,5-dimethylphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16537563
N-(4-methylphenyl)-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27525037
N-(4-methoxyphenyl)-4-[[2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 98408937
N-(3,4-dichlorophenyl)-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16537535
N-[(2-methoxyphenyl)methyl]-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16537537
methyl 2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 3950973
2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
CID 46668904
2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 16537595
2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-sulfamoylphenyl)acetamide
CID 41093395
methyl 2-[[2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 41152547
dimethyl 2-[[2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 19725366
2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 19725376

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide?
The IUPAC name of 2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide (CID 16537453) is 2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide?
The canonical SMILES for 2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide is COc1cc(NC(=O)CSc2nnc(-c3cccs3)n2CC2CCCO2)cc(OC)c1OC.
What is the InChIKey of 2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide?
The InChIKey is VDXUCPZUCJLUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5S2/c1-28-16-10-14(11-17(29-2)20(16)30-3)23-19(27)13-33-22-25-24-21(18-7-5-9-32-18)26(22)12-15-6-4-8-31-15/h5,7,9-11,15H,4,6,8,12-13H2,1-3H3,(H,23,27).
What are the key properties of 2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide?
2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 490.61 g/mol, XLogP of 3.94, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 16537453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).