N-[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide

C20H21N3O4S — CID 16854243

IUPACN-[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide
SMILESCOc1ccc(OC)c(-c2nnc(NC(=O)CCCSc3ccccc3)o2)c1
InChIInChI=1S/C20H21N3O4S/c1-25-14-10-11-17(26-2)16(13-14)19-22-23-20(27-19)21-18(24)9-6-12-28-15-7-4-3-5-8-15/h3-5,7-8,10-11,13H,6,9,12H2,1-2H3,(H,21,23,24)
InChIKeyYCTGORLRJHBXSN-UHFFFAOYSA-N
MW399.47 g/mol
LogP4.26
Rot. Bonds9

About N-[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide

N-[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide (PubChem CID 16854243) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is N-[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide.

Molecular Properties

Compound NameN-[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide
PubChem CID16854243
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC NameN-[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide
SMILESCOc1ccc(OC)c(-c2nnc(NC(=O)CCCSc3ccccc3)o2)c1
InChIInChI=1S/C20H21N3O4S/c1-25-14-10-11-17(26-2)16(13-14)19-22-23-20(27-19)21-18(24)9-6-12-28-15-7-4-3-5-8-15/h3-5,7-8,10-11,13H,6,9,12H2,1-2H3,(H,21,23,24)
InChIKeyYCTGORLRJHBXSN-UHFFFAOYSA-N
XLogP4.26
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide
CID 41271839
N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-methoxyphenyl)sulfanylbutanamide
CID 41086523
N-[5-(2,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide
CID 41085860
N-[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-(4-methylphenyl)acetamide
CID 16854277
N-[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-(4-methoxy-3-methylphenyl)acetamide
CID 16854290
N-[5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide
CID 43976527
N-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-phenoxypropanamide
CID 5094803
N-[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(4-fluorophenyl)sulfonylpropanamide
CID 16854218
N-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]butanamide
CID 3359112
N-[5-(2,3-dihydro-1,4-dioxin-5-yl)-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide
CID 41085928
N-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-phenylsulfanylpropanamide
CID 5060857
N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-methoxyphenyl)sulfonylbutanamide
CID 41273919

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide?
The IUPAC name of N-[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide (CID 16854243) is N-[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide.
What is the SMILES notation for N-[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide?
The canonical SMILES for N-[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide is COc1ccc(OC)c(-c2nnc(NC(=O)CCCSc3ccccc3)o2)c1.
What is the InChIKey of N-[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide?
The InChIKey is YCTGORLRJHBXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-25-14-10-11-17(26-2)16(13-14)19-22-23-20(27-19)21-18(24)9-6-12-28-15-7-4-3-5-8-15/h3-5,7-8,10-11,13H,6,9,12H2,1-2H3,(H,21,23,24).
What are the key properties of N-[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide?
N-[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide has a molecular weight of 399.47 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide is sourced from PubChem (CID 16854243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).