N-(4-acetamidophenyl)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C19H16N4O5S — CID 2487566

IUPACN-(4-acetamidophenyl)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1
InChIInChI=1S/C19H16N4O5S/c1-11(24)20-13-3-5-14(6-4-13)21-17(25)9-29-19-23-22-18(28-19)12-2-7-15-16(8-12)27-10-26-15/h2-8H,9-10H2,1H3,(H,20,24)(H,21,25)
InChIKeyLIQJEFFSLQFDNB-UHFFFAOYSA-N
MW412.43 g/mol
LogP3.15
Rot. Bonds6

About N-(4-acetamidophenyl)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-(4-acetamidophenyl)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 2487566) has the molecular formula C19H16N4O5S and a molecular weight of 412.43 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID2487566
Molecular FormulaC19H16N4O5S
Molecular Weight412.43 g/mol
Exact Mass412.08
IUPAC NameN-(4-acetamidophenyl)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1
InChIInChI=1S/C19H16N4O5S/c1-11(24)20-13-3-5-14(6-4-13)21-17(25)9-29-19-23-22-18(28-19)12-2-7-15-16(8-12)27-10-26-15/h2-8H,9-10H2,1H3,(H,20,24)(H,21,25)
InChIKeyLIQJEFFSLQFDNB-UHFFFAOYSA-N
XLogP3.15
TPSA115.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-acetamidophenyl)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 2487566) is N-(4-acetamidophenyl)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is LIQJEFFSLQFDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O5S/c1-11(24)20-13-3-5-14(6-4-13)21-17(25)9-29-19-23-22-18(28-19)12-2-7-15-16(8-12)27-10-26-15/h2-8H,9-10H2,1H3,(H,20,24)(H,21,25).
What are the key properties of N-(4-acetamidophenyl)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-(4-acetamidophenyl)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 412.43 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2487566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).