2-[[5-[4-[5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide

C26H28N6O4S2 — CID 16761436

IUPAC2-[[5-[4-[5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)CSc1nnc(CCCCc2nnc(SCC(=O)Nc3ccccc3C)o2)o1
InChIInChI=1S/C26H28N6O4S2/c1-17-9-3-5-11-19(17)27-21(33)15-37-25-31-29-23(35-25)13-7-8-14-24-30-32-26(36-24)38-16-22(34)28-20-12-6-4-10-18(20)2/h3-6,9-12H,7-8,13-16H2,1-2H3,(H,27,33)(H,28,34)
InChIKeyYAPKNJATTKTSTQ-UHFFFAOYSA-N
MW552.68 g/mol
LogP5.10
Rot. Bonds13

About 2-[[5-[4-[5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide

2-[[5-[4-[5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide (PubChem CID 16761436) has the molecular formula C26H28N6O4S2 and a molecular weight of 552.68 g/mol. Its IUPAC name is 2-[[5-[4-[5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[4-[5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
PubChem CID16761436
Molecular FormulaC26H28N6O4S2
Molecular Weight552.68 g/mol
Exact Mass552.16
IUPAC Name2-[[5-[4-[5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)CSc1nnc(CCCCc2nnc(SCC(=O)Nc3ccccc3C)o2)o1
InChIInChI=1S/C26H28N6O4S2/c1-17-9-3-5-11-19(17)27-21(33)15-37-25-31-29-23(35-25)13-7-8-14-24-30-32-26(36-24)38-16-22(34)28-20-12-6-4-10-18(20)2/h3-6,9-12H,7-8,13-16H2,1-2H3,(H,27,33)(H,28,34)
InChIKeyYAPKNJATTKTSTQ-UHFFFAOYSA-N
XLogP5.10
TPSA136.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.68
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[5-[4-[5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide with MolForge

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Related Compounds

2-[[5-(2-aminoethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 934007
2-[[5-[3-(4-methoxy-3-methylphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 126019529
tert-butyl N-[5-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentyl]carbamate
CID 662452
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 1162761
2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
CID 134010615
2-[[5-[(4-methyl-2,6-dioxo-1-prop-2-enyl-1,3-diazinan-5-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 74925637
N-(4-fluoro-2-methylphenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3530873
N-(4-iodo-2-methylphenyl)-2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 112786769
N-(2-methylphenyl)-2-thiophen-2-ylsulfanylacetamide
CID 30897344
N-(2-methylphenyl)-2-pyridin-2-ylsulfanylacetamide
CID 7027156
2-[[5-[2-(2,4-dioxo-1,3-diazinan-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 73344585
N-(2,3-dimethylphenyl)-2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1170145

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-[5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[[5-[4-[5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide (CID 16761436) is 2-[[5-[4-[5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[[5-[4-[5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[[5-[4-[5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)CSc1nnc(CCCCc2nnc(SCC(=O)Nc3ccccc3C)o2)o1.
What is the InChIKey of 2-[[5-[4-[5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The InChIKey is YAPKNJATTKTSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O4S2/c1-17-9-3-5-11-19(17)27-21(33)15-37-25-31-29-23(35-25)13-7-8-14-24-30-32-26(36-24)38-16-22(34)28-20-12-6-4-10-18(20)2/h3-6,9-12H,7-8,13-16H2,1-2H3,(H,27,33)(H,28,34).
What are the key properties of 2-[[5-[4-[5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
2-[[5-[4-[5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide has a molecular weight of 552.68 g/mol, XLogP of 5.10, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-[5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 16761436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).