2-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide

C22H18N4O4S2 — CID 2572682

IUPAC2-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cc2nc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cs2)cc1
InChIInChI=1S/C22H18N4O4S2/c1-13-2-5-15(6-3-13)23-19(27)9-20-24-16(10-31-20)11-32-22-26-25-21(30-22)14-4-7-17-18(8-14)29-12-28-17/h2-8,10H,9,11-12H2,1H3,(H,23,27)
InChIKeyZMCGCOHQGQCNTL-UHFFFAOYSA-N
MW466.54 g/mol
LogP4.70
Rot. Bonds7

About 2-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide

2-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide (PubChem CID 2572682) has the molecular formula C22H18N4O4S2 and a molecular weight of 466.54 g/mol. Its IUPAC name is 2-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
PubChem CID2572682
Molecular FormulaC22H18N4O4S2
Molecular Weight466.54 g/mol
Exact Mass466.08
IUPAC Name2-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cc2nc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cs2)cc1
InChIInChI=1S/C22H18N4O4S2/c1-13-2-5-15(6-3-13)23-19(27)9-20-24-16(10-31-20)11-32-22-26-25-21(30-22)14-4-7-17-18(8-14)29-12-28-17/h2-8,10H,9,11-12H2,1H3,(H,23,27)
InChIKeyZMCGCOHQGQCNTL-UHFFFAOYSA-N
XLogP4.70
TPSA99.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[5-(1,3-Benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2571767
4-[[2-[[5-(1,3-Benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
CID 2707016
3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide
CID 16190847
N-(4-acetamidophenyl)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2487566
N-(4-acetamidophenyl)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 3568561
2-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
CID 2541542
3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-(1,3-benzothiazol-2-ylmethyl)propanamide
CID 16191260
2-[[5-(1,3-Benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 3479546
2-(2-{[2-(2H-1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl}-1,3-thiazol-4-yl)-N-(3-fluoro-4-methylphenyl)acetamide
CID 25835323
2-(1,3-Benzothiazol-2-ylsulfanylmethyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 2997828
2-(3,4-Dimethoxyphenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 5298267
2-((5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl)thio)-N-(4-phenylthiazol-2-yl)acetamide
CID 2155758

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide (CID 2572682) is 2-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)Cc2nc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cs2)cc1.
What is the InChIKey of 2-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is ZMCGCOHQGQCNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4S2/c1-13-2-5-15(6-3-13)23-19(27)9-20-24-16(10-31-20)11-32-22-26-25-21(30-22)14-4-7-17-18(8-14)29-12-28-17/h2-8,10H,9,11-12H2,1H3,(H,23,27).
What are the key properties of 2-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide?
2-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 466.54 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 2572682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).