1-ethyl-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N,N-dimethylbenzimidazole-5-sulfonamide

C20H20FN5O3S2 — CID 16508067

IUPAC1-ethyl-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N,N-dimethylbenzimidazole-5-sulfonamide
SMILESCCn1c(CSc2nnc(-c3ccc(F)cc3)o2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C20H20FN5O3S2/c1-4-26-17-10-9-15(31(27,28)25(2)3)11-16(17)22-18(26)12-30-20-24-23-19(29-20)13-5-7-14(21)8-6-13/h5-11H,4,12H2,1-3H3
InChIKeyALXRAPHYUMKHBC-UHFFFAOYSA-N
MW461.54 g/mol
LogP3.79
Rot. Bonds7

About 1-ethyl-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N,N-dimethylbenzimidazole-5-sulfonamide

1-ethyl-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N,N-dimethylbenzimidazole-5-sulfonamide (PubChem CID 16508067) has the molecular formula C20H20FN5O3S2 and a molecular weight of 461.54 g/mol. Its IUPAC name is 1-ethyl-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N,N-dimethylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name1-ethyl-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N,N-dimethylbenzimidazole-5-sulfonamide
PubChem CID16508067
Molecular FormulaC20H20FN5O3S2
Molecular Weight461.54 g/mol
Exact Mass461.10
IUPAC Name1-ethyl-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N,N-dimethylbenzimidazole-5-sulfonamide
SMILESCCn1c(CSc2nnc(-c3ccc(F)cc3)o2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C20H20FN5O3S2/c1-4-26-17-10-9-15(31(27,28)25(2)3)11-16(17)22-18(26)12-30-20-24-23-19(29-20)13-5-7-14(21)8-6-13/h5-11H,4,12H2,1-3H3
InChIKeyALXRAPHYUMKHBC-UHFFFAOYSA-N
XLogP3.79
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N,N-dimethylbenzimidazole-5-sulfonamide?
The IUPAC name of 1-ethyl-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N,N-dimethylbenzimidazole-5-sulfonamide (CID 16508067) is 1-ethyl-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N,N-dimethylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 1-ethyl-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N,N-dimethylbenzimidazole-5-sulfonamide?
The canonical SMILES for 1-ethyl-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N,N-dimethylbenzimidazole-5-sulfonamide is CCn1c(CSc2nnc(-c3ccc(F)cc3)o2)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of 1-ethyl-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N,N-dimethylbenzimidazole-5-sulfonamide?
The InChIKey is ALXRAPHYUMKHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O3S2/c1-4-26-17-10-9-15(31(27,28)25(2)3)11-16(17)22-18(26)12-30-20-24-23-19(29-20)13-5-7-14(21)8-6-13/h5-11H,4,12H2,1-3H3.
What are the key properties of 1-ethyl-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N,N-dimethylbenzimidazole-5-sulfonamide?
1-ethyl-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N,N-dimethylbenzimidazole-5-sulfonamide has a molecular weight of 461.54 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N,N-dimethylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 16508067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).