(2S)-2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one

C22H32N4O2S — CID 41271812

IUPAC(2S)-2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
SMILESCCN(CC)c1ccc(-c2nnc(S[C@@H](C)C(=O)N3[C@H](C)CCC[C@@H]3C)o2)cc1
InChIInChI=1S/C22H32N4O2S/c1-6-25(7-2)19-13-11-18(12-14-19)20-23-24-22(28-20)29-17(5)21(27)26-15(3)9-8-10-16(26)4/h11-17H,6-10H2,1-5H3/t15-,16+,17-/m0/s1
InChIKeyBODJKDPEMNQPHP-BBWFWOEESA-N
MW416.59 g/mol
LogP4.85
Rot. Bonds7

About (2S)-2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one

(2S)-2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one (PubChem CID 41271812) has the molecular formula C22H32N4O2S and a molecular weight of 416.59 g/mol. Its IUPAC name is (2S)-2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
PubChem CID41271812
Molecular FormulaC22H32N4O2S
Molecular Weight416.59 g/mol
Exact Mass416.22
IUPAC Name(2S)-2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
SMILESCCN(CC)c1ccc(-c2nnc(S[C@@H](C)C(=O)N3[C@H](C)CCC[C@@H]3C)o2)cc1
InChIInChI=1S/C22H32N4O2S/c1-6-25(7-2)19-13-11-18(12-14-19)20-23-24-22(28-20)29-17(5)21(27)26-15(3)9-8-10-16(26)4/h11-17H,6-10H2,1-5H3/t15-,16+,17-/m0/s1
InChIKeyBODJKDPEMNQPHP-BBWFWOEESA-N
XLogP4.85
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one with MolForge

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Related Compounds

(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7241902
(2R)-2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11945146
(2R)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 7418506
N-(4-chlorophenyl)-2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 18274715
N-cyclohexyl-N-ethyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 78762984
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 862303
2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenylacetamide
CID 24597995
(2S)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7556794
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 859562
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 859563
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3171542
N-cyclohexyl-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethylpropanamide
CID 43029367

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one (CID 41271812) is (2S)-2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one is CCN(CC)c1ccc(-c2nnc(S[C@@H](C)C(=O)N3[C@H](C)CCC[C@@H]3C)o2)cc1.
What is the InChIKey of (2S)-2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one?
The InChIKey is BODJKDPEMNQPHP-BBWFWOEESA-N. The full InChI is InChI=1S/C22H32N4O2S/c1-6-25(7-2)19-13-11-18(12-14-19)20-23-24-22(28-20)29-17(5)21(27)26-15(3)9-8-10-16(26)4/h11-17H,6-10H2,1-5H3/t15-,16+,17-/m0/s1.
What are the key properties of (2S)-2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one?
(2S)-2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one has a molecular weight of 416.59 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 41271812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).