1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate

C21H23N3O6S2 — CID 46824430

IUPAC1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
SMILESCC1CN(S(=O)(=O)c2ccc(C(=O)OC(C)c3nnc(-c4cccs4)o3)cc2)CC(C)O1
InChIInChI=1S/C21H23N3O6S2/c1-13-11-24(12-14(2)28-13)32(26,27)17-8-6-16(7-9-17)21(25)29-15(3)19-22-23-20(30-19)18-5-4-10-31-18/h4-10,13-15H,11-12H2,1-3H3
InChIKeyJWTLUYAEJJBFTF-UHFFFAOYSA-N
MW477.56 g/mol
LogP3.51
Rot. Bonds6

About 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate

1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate (PubChem CID 46824430) has the molecular formula C21H23N3O6S2 and a molecular weight of 477.56 g/mol. Its IUPAC name is 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate.

Molecular Properties

Compound Name1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
PubChem CID46824430
Molecular FormulaC21H23N3O6S2
Molecular Weight477.56 g/mol
Exact Mass477.10
IUPAC Name1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
SMILESCC1CN(S(=O)(=O)c2ccc(C(=O)OC(C)c3nnc(-c4cccs4)o3)cc2)CC(C)O1
InChIInChI=1S/C21H23N3O6S2/c1-13-11-24(12-14(2)28-13)32(26,27)17-8-6-16(7-9-17)21(25)29-15(3)19-22-23-20(30-19)18-5-4-10-31-18/h4-10,13-15H,11-12H2,1-3H3
InChIKeyJWTLUYAEJJBFTF-UHFFFAOYSA-N
XLogP3.51
TPSA111.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-(cyclopropylsulfamoyl)benzoate
CID 43032165
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CID 7702665
4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)benzamide
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[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 4-formylbenzoate
CID 7698144
[(1S)-1-phenylethyl] 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 25471498
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CID 7701503
(2R,6S)-2,6-dimethyl-4-[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]morpholine
CID 98684296
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-(trifluoromethylsulfanyl)benzoate
CID 24501204
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Frequently Asked Questions

What is the IUPAC name of 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The IUPAC name of 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate (CID 46824430) is 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate.
What is the SMILES notation for 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The canonical SMILES for 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate is CC1CN(S(=O)(=O)c2ccc(C(=O)OC(C)c3nnc(-c4cccs4)o3)cc2)CC(C)O1.
What is the InChIKey of 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The InChIKey is JWTLUYAEJJBFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S2/c1-13-11-24(12-14(2)28-13)32(26,27)17-8-6-16(7-9-17)21(25)29-15(3)19-22-23-20(30-19)18-5-4-10-31-18/h4-10,13-15H,11-12H2,1-3H3.
What are the key properties of 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate has a molecular weight of 477.56 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate is sourced from PubChem (CID 46824430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).