1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

C21H22FN3O3S — CID 4881244

IUPAC1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCc1cc(C(=O)CSc2nnc(-c3ccc(F)cc3)o2)c(C)n1CC1CCCO1
InChIInChI=1S/C21H22FN3O3S/c1-13-10-18(14(2)25(13)11-17-4-3-9-27-17)19(26)12-29-21-24-23-20(28-21)15-5-7-16(22)8-6-15/h5-8,10,17H,3-4,9,11-12H2,1-2H3
InChIKeyRRYBWHBWIXBRHC-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.45
Rot. Bonds7

About 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 4881244) has the molecular formula C21H22FN3O3S and a molecular weight of 415.49 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID4881244
Molecular FormulaC21H22FN3O3S
Molecular Weight415.49 g/mol
Exact Mass415.14
IUPAC Name1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCc1cc(C(=O)CSc2nnc(-c3ccc(F)cc3)o2)c(C)n1CC1CCCO1
InChIInChI=1S/C21H22FN3O3S/c1-13-10-18(14(2)25(13)11-17-4-3-9-27-17)19(26)12-29-21-24-23-20(28-21)15-5-7-16(22)8-6-15/h5-8,10,17H,3-4,9,11-12H2,1-2H3
InChIKeyRRYBWHBWIXBRHC-UHFFFAOYSA-N
XLogP4.45
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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
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-(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-(2,3-Dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 4880475
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-[2,5-Dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 2539953
1-(1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl)-2-((5-phenyl-1,3,4-oxadiazol-2-yl)thio)ethanone
CID 2243308
3-[5-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide
CID 2394359
2-[(5-Benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]ethanone
CID 16275330
2-[[5-(2-Fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 4793796

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 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) is 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is Cc1cc(C(=O)CSc2nnc(-c3ccc(F)cc3)o2)c(C)n1CC1CCCO1.
What is the InChIKey of 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is RRYBWHBWIXBRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S/c1-13-10-18(14(2)25(13)11-17-4-3-9-27-17)19(26)12-29-21-24-23-20(28-21)15-5-7-16(22)8-6-15/h5-8,10,17H,3-4,9,11-12H2,1-2H3.
What are the key properties of 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 415.49 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 4881244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).