3-[[1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfanylmethyl]-5-tert-butyl-1,2,4-oxadiazole

C21H32N4OS — CID 98790411

IUPAC3-[[1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfanylmethyl]-5-tert-butyl-1,2,4-oxadiazole
SMILESCc1nc(SCc2noc(C(C)(C)C)n2)n([C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)c1C
InChIInChI=1S/C21H32N4OS/c1-12-13(2)25(14(3)17-10-15-7-8-16(17)9-15)20(22-12)27-11-18-23-19(26-24-18)21(4,5)6/h14-17H,7-11H2,1-6H3/t14-,15-,16-,17-/m0/s1
InChIKeyFNNXRBMKXWLLRU-QAETUUGQSA-N
MW388.58 g/mol
LogP5.47
Rot. Bonds5

About 3-[[1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfanylmethyl]-5-tert-butyl-1,2,4-oxadiazole

3-[[1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfanylmethyl]-5-tert-butyl-1,2,4-oxadiazole (PubChem CID 98790411) has the molecular formula C21H32N4OS and a molecular weight of 388.58 g/mol. Its IUPAC name is 3-[[1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfanylmethyl]-5-tert-butyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfanylmethyl]-5-tert-butyl-1,2,4-oxadiazole
PubChem CID98790411
Molecular FormulaC21H32N4OS
Molecular Weight388.58 g/mol
Exact Mass388.23
IUPAC Name3-[[1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfanylmethyl]-5-tert-butyl-1,2,4-oxadiazole
SMILESCc1nc(SCc2noc(C(C)(C)C)n2)n([C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)c1C
InChIInChI=1S/C21H32N4OS/c1-12-13(2)25(14(3)17-10-15-7-8-16(17)9-15)20(22-12)27-11-18-23-19(26-24-18)21(4,5)6/h14-17H,7-11H2,1-6H3/t14-,15-,16-,17-/m0/s1
InChIKeyFNNXRBMKXWLLRU-QAETUUGQSA-N
XLogP5.47
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.58
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[[1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfanylmethyl]-5-tert-butyl-1,2,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfanylmethyl]-5-tert-butyl-1,2,4-oxadiazole?
The IUPAC name of 3-[[1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfanylmethyl]-5-tert-butyl-1,2,4-oxadiazole (CID 98790411) is 3-[[1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfanylmethyl]-5-tert-butyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfanylmethyl]-5-tert-butyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[[1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfanylmethyl]-5-tert-butyl-1,2,4-oxadiazole is Cc1nc(SCc2noc(C(C)(C)C)n2)n([C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)c1C.
What is the InChIKey of 3-[[1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfanylmethyl]-5-tert-butyl-1,2,4-oxadiazole?
The InChIKey is FNNXRBMKXWLLRU-QAETUUGQSA-N. The full InChI is InChI=1S/C21H32N4OS/c1-12-13(2)25(14(3)17-10-15-7-8-16(17)9-15)20(22-12)27-11-18-23-19(26-24-18)21(4,5)6/h14-17H,7-11H2,1-6H3/t14-,15-,16-,17-/m0/s1.
What are the key properties of 3-[[1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfanylmethyl]-5-tert-butyl-1,2,4-oxadiazole?
3-[[1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfanylmethyl]-5-tert-butyl-1,2,4-oxadiazole has a molecular weight of 388.58 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfanylmethyl]-5-tert-butyl-1,2,4-oxadiazole is sourced from PubChem (CID 98790411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).