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

C20H22FN3O3S — CID 4793796

IUPAC2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOCCCn1c(C)cc(C(=O)CSc2nnc(-c3ccccc3F)o2)c1C
InChIInChI=1S/C20H22FN3O3S/c1-13-11-16(14(2)24(13)9-6-10-26-3)18(25)12-28-20-23-22-19(27-20)15-7-4-5-8-17(15)21/h4-5,7-8,11H,6,9-10,12H2,1-3H3
InChIKeyFCKYEIKBSYJCQK-UHFFFAOYSA-N
MW403.48 g/mol
LogP4.31
Rot. Bonds9

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

2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 4793796) has the molecular formula C20H22FN3O3S and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID4793796
Molecular FormulaC20H22FN3O3S
Molecular Weight403.48 g/mol
Exact Mass403.14
IUPAC Name2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOCCCn1c(C)cc(C(=O)CSc2nnc(-c3ccccc3F)o2)c1C
InChIInChI=1S/C20H22FN3O3S/c1-13-11-16(14(2)24(13)9-6-10-26-3)18(25)12-28-20-23-22-19(27-20)15-7-4-5-8-17(15)21/h4-5,7-8,11H,6,9-10,12H2,1-3H3
InChIKeyFCKYEIKBSYJCQK-UHFFFAOYSA-N
XLogP4.31
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 4793796) is 2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone is COCCCn1c(C)cc(C(=O)CSc2nnc(-c3ccccc3F)o2)c1C.
What is the InChIKey of 2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is FCKYEIKBSYJCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3S/c1-13-11-16(14(2)24(13)9-6-10-26-3)18(25)12-28-20-23-22-19(27-20)15-7-4-5-8-17(15)21/h4-5,7-8,11H,6,9-10,12H2,1-3H3.
What are the key properties of 2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 403.48 g/mol, XLogP of 4.31, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 4793796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).