(4-bromophenyl)-[(3S)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone

C18H16BrN3O2S — CID 1457355

IUPAC(4-bromophenyl)-[(3S)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(Br)cc1)N1CCC[C@H](c2nc(-c3cccs3)no2)C1
InChIInChI=1S/C18H16BrN3O2S/c19-14-7-5-12(6-8-14)18(23)22-9-1-3-13(11-22)17-20-16(21-24-17)15-4-2-10-25-15/h2,4-8,10,13H,1,3,9,11H2/t13-/m0/s1
InChIKeyBUGUMKUKGWUTBD-ZDUSSCGKSA-N
MW418.32 g/mol
LogP4.58
Rot. Bonds3

About (4-bromophenyl)-[(3S)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone

(4-bromophenyl)-[(3S)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone (PubChem CID 1457355) has the molecular formula C18H16BrN3O2S and a molecular weight of 418.32 g/mol. Its IUPAC name is (4-bromophenyl)-[(3S)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[(3S)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
PubChem CID1457355
Molecular FormulaC18H16BrN3O2S
Molecular Weight418.32 g/mol
Exact Mass417.01
IUPAC Name(4-bromophenyl)-[(3S)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(Br)cc1)N1CCC[C@H](c2nc(-c3cccs3)no2)C1
InChIInChI=1S/C18H16BrN3O2S/c19-14-7-5-12(6-8-14)18(23)22-9-1-3-13(11-22)17-20-16(21-24-17)15-4-2-10-25-15/h2,4-8,10,13H,1,3,9,11H2/t13-/m0/s1
InChIKeyBUGUMKUKGWUTBD-ZDUSSCGKSA-N
XLogP4.58
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-bromophenyl)-[(3R)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 1457358
(3-methylphenyl)-[(3S)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 1457328
(5-methyl-1,2-oxazol-4-yl)-[(3S)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 68934769
[(3R)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 93100919
(3S)-N-cyclohexyl-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
CID 1457394
[3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 3975771
(3S)-N-(4-cyanophenyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
CID 1457234
[3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-thiophen-2-ylmethanone
CID 3226119
(4-fluorophenyl)-[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone;sulfane
CID 160506516
(4-fluorophenyl)-[(3R)-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methanone
CID 93492617
[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-thiophen-2-ylmethanone
CID 70316849
(4-phenylphenyl)-[3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methanone
CID 121068824

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[(3S)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone?
The IUPAC name of (4-bromophenyl)-[(3S)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone (CID 1457355) is (4-bromophenyl)-[(3S)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (4-bromophenyl)-[(3S)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone?
The canonical SMILES for (4-bromophenyl)-[(3S)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone is O=C(c1ccc(Br)cc1)N1CCC[C@H](c2nc(-c3cccs3)no2)C1.
What is the InChIKey of (4-bromophenyl)-[(3S)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone?
The InChIKey is BUGUMKUKGWUTBD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H16BrN3O2S/c19-14-7-5-12(6-8-14)18(23)22-9-1-3-13(11-22)17-20-16(21-24-17)15-4-2-10-25-15/h2,4-8,10,13H,1,3,9,11H2/t13-/m0/s1.
What are the key properties of (4-bromophenyl)-[(3S)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone?
(4-bromophenyl)-[(3S)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone has a molecular weight of 418.32 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[(3S)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 1457355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).