1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone

C24H23N3O2S — CID 7861252

IUPAC1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
SMILESCc1ccc(-n2c(C)cc(C(=O)CSc3nnc(-c4ccccc4)o3)c2C)cc1C
InChIInChI=1S/C24H23N3O2S/c1-15-10-11-20(12-16(15)2)27-17(3)13-21(18(27)4)22(28)14-30-24-26-25-23(29-24)19-8-6-5-7-9-19/h5-13H,14H2,1-4H3
InChIKeyGSILATIUWUQKOK-UHFFFAOYSA-N
MW417.53 g/mol
LogP5.74
Rot. Bonds6

About 1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone

1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone (PubChem CID 7861252) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is 1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
PubChem CID7861252
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC Name1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
SMILESCc1ccc(-n2c(C)cc(C(=O)CSc3nnc(-c4ccccc4)o3)c2C)cc1C
InChIInChI=1S/C24H23N3O2S/c1-15-10-11-20(12-16(15)2)27-17(3)13-21(18(27)4)22(28)14-30-24-26-25-23(29-24)19-8-6-5-7-9-19/h5-13H,14H2,1-4H3
InChIKeyGSILATIUWUQKOK-UHFFFAOYSA-N
XLogP5.74
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[2,5-dimethyl-3-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]pyrrol-1-yl]benzoate
CID 4812109
1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 110656740
1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 4812107
2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
CID 4858867
2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 41318081
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
1-(2-methoxyphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 2340789
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]ethanone
CID 3636408
1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7418327
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone
CID 31098948
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 7661213
1-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 828968

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone (CID 7861252) is 1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone is Cc1ccc(-n2c(C)cc(C(=O)CSc3nnc(-c4ccccc4)o3)c2C)cc1C.
What is the InChIKey of 1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
The InChIKey is GSILATIUWUQKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S/c1-15-10-11-20(12-16(15)2)27-17(3)13-21(18(27)4)22(28)14-30-24-26-25-23(29-24)19-8-6-5-7-9-19/h5-13H,14H2,1-4H3.
What are the key properties of 1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone has a molecular weight of 417.53 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 7861252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).