N-(3-acetylphenyl)-2-[[5-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C25H22N4O6S2 — CID 3200287

IUPACN-(3-acetylphenyl)-2-[[5-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(-c3nnc(SCC(=O)Nc4cccc(C(C)=O)c4)o3)cc2)cc1
InChIInChI=1S/C25H22N4O6S2/c1-16(30)18-4-3-5-20(14-18)26-23(31)15-36-25-28-27-24(35-25)17-6-8-19(9-7-17)29-37(32,33)22-12-10-21(34-2)11-13-22/h3-14,29H,15H2,1-2H3,(H,26,31)
InChIKeyHMZPIDIGLKEKEW-UHFFFAOYSA-N
MW538.61 g/mol
LogP4.48
Rot. Bonds10

About N-(3-acetylphenyl)-2-[[5-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-(3-acetylphenyl)-2-[[5-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 3200287) has the molecular formula C25H22N4O6S2 and a molecular weight of 538.61 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[[5-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-2-[[5-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID3200287
Molecular FormulaC25H22N4O6S2
Molecular Weight538.61 g/mol
Exact Mass538.10
IUPAC NameN-(3-acetylphenyl)-2-[[5-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(-c3nnc(SCC(=O)Nc4cccc(C(C)=O)c4)o3)cc2)cc1
InChIInChI=1S/C25H22N4O6S2/c1-16(30)18-4-3-5-20(14-18)26-23(31)15-36-25-28-27-24(35-25)17-6-8-19(9-7-17)29-37(32,33)22-12-10-21(34-2)11-13-22/h3-14,29H,15H2,1-2H3,(H,26,31)
InChIKeyHMZPIDIGLKEKEW-UHFFFAOYSA-N
XLogP4.48
TPSA140.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.61
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(3-acetylphenyl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3164483
N-(3-acetylphenyl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 648484
2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 3201443
2-[[5-[4-(benzenesulfonamido)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 3201394
N-(3,4-dimethoxyphenyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2701910
N-(4-methoxyphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1112961
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 1311004
N-(4-acetylphenyl)-2-[[5-[4-(methanesulfonamido)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3305415
2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-pyridin-3-ylacetamide
CID 40694759
N-[3-[[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]phenyl]propanamide
CID 43811926
N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 55799864
4-[[2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetyl]amino]benzamide
CID 25038704

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-[[5-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-acetylphenyl)-2-[[5-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 3200287) is N-(3-acetylphenyl)-2-[[5-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-acetylphenyl)-2-[[5-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-acetylphenyl)-2-[[5-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is COc1ccc(S(=O)(=O)Nc2ccc(-c3nnc(SCC(=O)Nc4cccc(C(C)=O)c4)o3)cc2)cc1.
What is the InChIKey of N-(3-acetylphenyl)-2-[[5-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is HMZPIDIGLKEKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O6S2/c1-16(30)18-4-3-5-20(14-18)26-23(31)15-36-25-28-27-24(35-25)17-6-8-19(9-7-17)29-37(32,33)22-12-10-21(34-2)11-13-22/h3-14,29H,15H2,1-2H3,(H,26,31).
What are the key properties of N-(3-acetylphenyl)-2-[[5-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-(3-acetylphenyl)-2-[[5-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 538.61 g/mol, XLogP of 4.48, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-2-[[5-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 3200287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).