2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone

C21H22BrN3O3S — CID 25351556

IUPAC2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSc2nnc(-c3ccccc3Br)o2)c(C)n1C[C@H]1CCCO1
InChIInChI=1S/C21H22BrN3O3S/c1-13-10-17(14(2)25(13)11-15-6-5-9-27-15)19(26)12-29-21-24-23-20(28-21)16-7-3-4-8-18(16)22/h3-4,7-8,10,15H,5-6,9,11-12H2,1-2H3/t15-/m1/s1
InChIKeyCPPXTDLSDROYJU-OAHLLOKOSA-N
MW476.40 g/mol
LogP5.07
Rot. Bonds7

About 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone

2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone (PubChem CID 25351556) has the molecular formula C21H22BrN3O3S and a molecular weight of 476.40 g/mol. Its IUPAC name is 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone
PubChem CID25351556
Molecular FormulaC21H22BrN3O3S
Molecular Weight476.40 g/mol
Exact Mass475.06
IUPAC Name2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSc2nnc(-c3ccccc3Br)o2)c(C)n1C[C@H]1CCCO1
InChIInChI=1S/C21H22BrN3O3S/c1-13-10-17(14(2)25(13)11-15-6-5-9-27-15)19(26)12-29-21-24-23-20(28-21)16-7-3-4-8-18(16)22/h3-4,7-8,10,15H,5-6,9,11-12H2,1-2H3/t15-/m1/s1
InChIKeyCPPXTDLSDROYJU-OAHLLOKOSA-N
XLogP5.07
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.40
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone with MolForge

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Related Compounds

1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 4880915
1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 4812107
1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 136772430
1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 43029359
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone
CID 4841884
1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 34357490
1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4241591
1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 4880642
2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione
CID 4825783
1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2122586
1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3898932
1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2409335

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone?
The IUPAC name of 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone (CID 25351556) is 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone?
The canonical SMILES for 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone is Cc1cc(C(=O)CSc2nnc(-c3ccccc3Br)o2)c(C)n1C[C@H]1CCCO1.
What is the InChIKey of 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone?
The InChIKey is CPPXTDLSDROYJU-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22BrN3O3S/c1-13-10-17(14(2)25(13)11-15-6-5-9-27-15)19(26)12-29-21-24-23-20(28-21)16-7-3-4-8-18(16)22/h3-4,7-8,10,15H,5-6,9,11-12H2,1-2H3/t15-/m1/s1.
What are the key properties of 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone?
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone has a molecular weight of 476.40 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone is sourced from PubChem (CID 25351556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).