2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone

C21H29N3O2S — CID 7801816

IUPAC2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)o2)C1
InChIInChI=1S/C21H29N3O2S/c1-14-10-15(2)12-24(11-14)18(25)13-27-20-23-22-19(26-20)16-6-8-17(9-7-16)21(3,4)5/h6-9,14-15H,10-13H2,1-5H3/t14-,15-/m1/s1
InChIKeySQYCXKJDXXTXDB-HUUCEWRRSA-N
MW387.55 g/mol
LogP4.63
Rot. Bonds4

About 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone

2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone (PubChem CID 7801816) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
PubChem CID7801816
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC Name2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)o2)C1
InChIInChI=1S/C21H29N3O2S/c1-14-10-15(2)12-24(11-14)18(25)13-27-20-23-22-19(26-20)16-6-8-17(9-7-16)21(3,4)5/h6-9,14-15H,10-13H2,1-5H3/t14-,15-/m1/s1
InChIKeySQYCXKJDXXTXDB-HUUCEWRRSA-N
XLogP4.63
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 5042030
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 866841
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 2155800
2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 7801673
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3171542
2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 7522613
2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 3323670
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7458557
1-(3,5-dimethylpiperidin-1-yl)-2-[(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 3917383
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 7558933
2-[[5-(2,6-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 43952607
1-[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperidine-2-carboxamide
CID 78706857

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone (CID 7801816) is 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone is C[C@@H]1C[C@@H](C)CN(C(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)o2)C1.
What is the InChIKey of 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone?
The InChIKey is SQYCXKJDXXTXDB-HUUCEWRRSA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-14-10-15(2)12-24(11-14)18(25)13-27-20-23-22-19(26-20)16-6-8-17(9-7-16)21(3,4)5/h6-9,14-15H,10-13H2,1-5H3/t14-,15-/m1/s1.
What are the key properties of 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone?
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone has a molecular weight of 387.55 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 7801816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).