2-[(2R)-6-(1,2-dimethylimidazol-4-yl)sulfonyl-6-azaspiro[2.5]octan-2-yl]-5-(3-fluorophenyl)-1,3,4-oxadiazole

C20H22FN5O3S — CID 95618131

IUPAC2-[(2R)-6-(1,2-dimethylimidazol-4-yl)sulfonyl-6-azaspiro[2.5]octan-2-yl]-5-(3-fluorophenyl)-1,3,4-oxadiazole
SMILESCc1nc(S(=O)(=O)N2CCC3(CC2)C[C@H]3c2nnc(-c3cccc(F)c3)o2)cn1C
InChIInChI=1S/C20H22FN5O3S/c1-13-22-17(12-25(13)2)30(27,28)26-8-6-20(7-9-26)11-16(20)19-24-23-18(29-19)14-4-3-5-15(21)10-14/h3-5,10,12,16H,6-9,11H2,1-2H3/t16-/m0/s1
InChIKeyPIBNWRUNGTZCQH-INIZCTEOSA-N
MW431.49 g/mol
LogP2.88
Rot. Bonds4

About 2-[(2R)-6-(1,2-dimethylimidazol-4-yl)sulfonyl-6-azaspiro[2.5]octan-2-yl]-5-(3-fluorophenyl)-1,3,4-oxadiazole

2-[(2R)-6-(1,2-dimethylimidazol-4-yl)sulfonyl-6-azaspiro[2.5]octan-2-yl]-5-(3-fluorophenyl)-1,3,4-oxadiazole (PubChem CID 95618131) has the molecular formula C20H22FN5O3S and a molecular weight of 431.49 g/mol. Its IUPAC name is 2-[(2R)-6-(1,2-dimethylimidazol-4-yl)sulfonyl-6-azaspiro[2.5]octan-2-yl]-5-(3-fluorophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(2R)-6-(1,2-dimethylimidazol-4-yl)sulfonyl-6-azaspiro[2.5]octan-2-yl]-5-(3-fluorophenyl)-1,3,4-oxadiazole
PubChem CID95618131
Molecular FormulaC20H22FN5O3S
Molecular Weight431.49 g/mol
Exact Mass431.14
IUPAC Name2-[(2R)-6-(1,2-dimethylimidazol-4-yl)sulfonyl-6-azaspiro[2.5]octan-2-yl]-5-(3-fluorophenyl)-1,3,4-oxadiazole
SMILESCc1nc(S(=O)(=O)N2CCC3(CC2)C[C@H]3c2nnc(-c3cccc(F)c3)o2)cn1C
InChIInChI=1S/C20H22FN5O3S/c1-13-22-17(12-25(13)2)30(27,28)26-8-6-20(7-9-26)11-16(20)19-24-23-18(29-19)14-4-3-5-15(21)10-14/h3-5,10,12,16H,6-9,11H2,1-2H3/t16-/m0/s1
InChIKeyPIBNWRUNGTZCQH-INIZCTEOSA-N
XLogP2.88
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-6-(1,2-dimethylimidazol-4-yl)sulfonyl-6-azaspiro[2.5]octan-2-yl]-5-(3-fluorophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(2R)-6-(1,2-dimethylimidazol-4-yl)sulfonyl-6-azaspiro[2.5]octan-2-yl]-5-(3-fluorophenyl)-1,3,4-oxadiazole (CID 95618131) is 2-[(2R)-6-(1,2-dimethylimidazol-4-yl)sulfonyl-6-azaspiro[2.5]octan-2-yl]-5-(3-fluorophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(2R)-6-(1,2-dimethylimidazol-4-yl)sulfonyl-6-azaspiro[2.5]octan-2-yl]-5-(3-fluorophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(2R)-6-(1,2-dimethylimidazol-4-yl)sulfonyl-6-azaspiro[2.5]octan-2-yl]-5-(3-fluorophenyl)-1,3,4-oxadiazole is Cc1nc(S(=O)(=O)N2CCC3(CC2)C[C@H]3c2nnc(-c3cccc(F)c3)o2)cn1C.
What is the InChIKey of 2-[(2R)-6-(1,2-dimethylimidazol-4-yl)sulfonyl-6-azaspiro[2.5]octan-2-yl]-5-(3-fluorophenyl)-1,3,4-oxadiazole?
The InChIKey is PIBNWRUNGTZCQH-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22FN5O3S/c1-13-22-17(12-25(13)2)30(27,28)26-8-6-20(7-9-26)11-16(20)19-24-23-18(29-19)14-4-3-5-15(21)10-14/h3-5,10,12,16H,6-9,11H2,1-2H3/t16-/m0/s1.
What are the key properties of 2-[(2R)-6-(1,2-dimethylimidazol-4-yl)sulfonyl-6-azaspiro[2.5]octan-2-yl]-5-(3-fluorophenyl)-1,3,4-oxadiazole?
2-[(2R)-6-(1,2-dimethylimidazol-4-yl)sulfonyl-6-azaspiro[2.5]octan-2-yl]-5-(3-fluorophenyl)-1,3,4-oxadiazole has a molecular weight of 431.49 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-6-(1,2-dimethylimidazol-4-yl)sulfonyl-6-azaspiro[2.5]octan-2-yl]-5-(3-fluorophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 95618131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).