3-[5-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide

C23H30N4O4S2 — CID 2394359

IUPAC3-[5-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide
SMILESCCCn1c(C)cc(C(=O)CSc2nnc(-c3cccc(S(=O)(=O)N(CC)CC)c3)o2)c1C
InChIInChI=1S/C23H30N4O4S2/c1-6-12-27-16(4)13-20(17(27)5)21(28)15-32-23-25-24-22(31-23)18-10-9-11-19(14-18)33(29,30)26(7-2)8-3/h9-11,13-14H,6-8,12,15H2,1-5H3
InChIKeyZTGSJUJCPHCJSS-UHFFFAOYSA-N
MW490.65 g/mol
LogP4.57
Rot. Bonds11

About 3-[5-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide

3-[5-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide (PubChem CID 2394359) has the molecular formula C23H30N4O4S2 and a molecular weight of 490.65 g/mol. Its IUPAC name is 3-[5-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[5-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide
PubChem CID2394359
Molecular FormulaC23H30N4O4S2
Molecular Weight490.65 g/mol
Exact Mass490.17
IUPAC Name3-[5-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide
SMILESCCCn1c(C)cc(C(=O)CSc2nnc(-c3cccc(S(=O)(=O)N(CC)CC)c3)o2)c1C
InChIInChI=1S/C23H30N4O4S2/c1-6-12-27-16(4)13-20(17(27)5)21(28)15-32-23-25-24-22(31-23)18-10-9-11-19(14-18)33(29,30)26(7-2)8-3/h9-11,13-14H,6-8,12,15H2,1-5H3
InChIKeyZTGSJUJCPHCJSS-UHFFFAOYSA-N
XLogP4.57
TPSA98.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N,N-diethyl-3-[5-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide
CID 2081224
2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 2086728
1-[2,5-Dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 2527506
3-[5-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide
CID 2547173
1-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 4881244
3-[5-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide
CID 2081136
2-[(5-Benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone
CID 2549945
1-[1-[2-(4-Fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 2083394
1-(1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)-2-((5-phenyl-1,3,4-oxadiazol-2-yl)thio)ethanone
CID 2243307
1-(1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl)-2-((5-phenyl-1,3,4-oxadiazol-2-yl)thio)ethanone
CID 2243308
1-(2,5-Dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 2128705
2-[(5-Benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]ethanone
CID 16275330

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 3-[5-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide (CID 2394359) is 3-[5-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 3-[5-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 3-[5-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide is CCCn1c(C)cc(C(=O)CSc2nnc(-c3cccc(S(=O)(=O)N(CC)CC)c3)o2)c1C.
What is the InChIKey of 3-[5-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide?
The InChIKey is ZTGSJUJCPHCJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4S2/c1-6-12-27-16(4)13-20(17(27)5)21(28)15-32-23-25-24-22(31-23)18-10-9-11-19(14-18)33(29,30)26(7-2)8-3/h9-11,13-14H,6-8,12,15H2,1-5H3.
What are the key properties of 3-[5-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide?
3-[5-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide has a molecular weight of 490.65 g/mol, XLogP of 4.57, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 2394359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).