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

C20H18N4O5S — CID 3568561

IUPACN-(4-acetamidophenyl)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
SMILESCC(=O)Nc1ccc(NC(=O)C(C)Sc2nnc(-c3ccc4c(c3)OCO4)o2)cc1
InChIInChI=1S/C20H18N4O5S/c1-11(18(26)22-15-6-4-14(5-7-15)21-12(2)25)30-20-24-23-19(29-20)13-3-8-16-17(9-13)28-10-27-16/h3-9,11H,10H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyYGYZQVRRAKVAJR-UHFFFAOYSA-N
MW426.45 g/mol
LogP3.54
Rot. Bonds6

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

N-(4-acetamidophenyl)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide (PubChem CID 3568561) has the molecular formula C20H18N4O5S and a molecular weight of 426.45 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
PubChem CID3568561
Molecular FormulaC20H18N4O5S
Molecular Weight426.45 g/mol
Exact Mass426.10
IUPAC NameN-(4-acetamidophenyl)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
SMILESCC(=O)Nc1ccc(NC(=O)C(C)Sc2nnc(-c3ccc4c(c3)OCO4)o2)cc1
InChIInChI=1S/C20H18N4O5S/c1-11(18(26)22-15-6-4-14(5-7-15)21-12(2)25)30-20-24-23-19(29-20)13-3-8-16-17(9-13)28-10-27-16/h3-9,11H,10H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyYGYZQVRRAKVAJR-UHFFFAOYSA-N
XLogP3.54
TPSA115.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 53.54
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]propanamide?
The IUPAC name of N-(4-acetamidophenyl)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide (CID 3568561) is N-(4-acetamidophenyl)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide is CC(=O)Nc1ccc(NC(=O)C(C)Sc2nnc(-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]propanamide?
The InChIKey is YGYZQVRRAKVAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O5S/c1-11(18(26)22-15-6-4-14(5-7-15)21-12(2)25)30-20-24-23-19(29-20)13-3-8-16-17(9-13)28-10-27-16/h3-9,11H,10H2,1-2H3,(H,21,25)(H,22,26).
What are the key properties of N-(4-acetamidophenyl)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
N-(4-acetamidophenyl)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 426.45 g/mol, XLogP of 3.54, 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]propanamide is sourced from PubChem (CID 3568561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).