2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]ethanone

C26H25N3O4S — CID 41167697

IUPAC2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSc2nnc([C@@H]3COc4ccccc4O3)o2)c(C)n1CCc1ccccc1
InChIInChI=1S/C26H25N3O4S/c1-17-14-20(18(2)29(17)13-12-19-8-4-3-5-9-19)21(30)16-34-26-28-27-25(33-26)24-15-31-22-10-6-7-11-23(22)32-24/h3-11,14,24H,12-13,15-16H2,1-2H3/t24-/m0/s1
InChIKeyZNXKVFHKABZSEH-DEOSSOPVSA-N
MW475.57 g/mol
LogP5.22
Rot. Bonds8

About 2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]ethanone

2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]ethanone (PubChem CID 41167697) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is 2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]ethanone
PubChem CID41167697
Molecular FormulaC26H25N3O4S
Molecular Weight475.57 g/mol
Exact Mass475.16
IUPAC Name2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSc2nnc([C@@H]3COc4ccccc4O3)o2)c(C)n1CCc1ccccc1
InChIInChI=1S/C26H25N3O4S/c1-17-14-20(18(2)29(17)13-12-19-8-4-3-5-9-19)21(30)16-34-26-28-27-25(33-26)24-15-31-22-10-6-7-11-23(22)32-24/h3-11,14,24H,12-13,15-16H2,1-2H3/t24-/m0/s1
InChIKeyZNXKVFHKABZSEH-DEOSSOPVSA-N
XLogP5.22
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.57
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 43031704
2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone
CID 27714579
2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone
CID 43031705
2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 93235920
2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 43952811
1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 2463251
N-[4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]propanamide
CID 43031702
4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile
CID 55390580
2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 2155880
2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 2155879
N-(3-chloro-4-methylphenyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 43952827
1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2097401

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]ethanone?
The IUPAC name of 2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]ethanone (CID 41167697) is 2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]ethanone?
The canonical SMILES for 2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]ethanone is Cc1cc(C(=O)CSc2nnc([C@@H]3COc4ccccc4O3)o2)c(C)n1CCc1ccccc1.
What is the InChIKey of 2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]ethanone?
The InChIKey is ZNXKVFHKABZSEH-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H25N3O4S/c1-17-14-20(18(2)29(17)13-12-19-8-4-3-5-9-19)21(30)16-34-26-28-27-25(33-26)24-15-31-22-10-6-7-11-23(22)32-24/h3-11,14,24H,12-13,15-16H2,1-2H3/t24-/m0/s1.
What are the key properties of 2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]ethanone?
2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]ethanone has a molecular weight of 475.57 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 41167697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).