(4-bromothiophen-2-yl)-[(3S)-3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone

C16H18BrN3O2S — CID 99992933

IUPAC(4-bromothiophen-2-yl)-[(3S)-3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone
SMILESO=C(c1cc(Br)cs1)N1CCC[C@@H](Cc2nc(C3CC3)no2)C1
InChIInChI=1S/C16H18BrN3O2S/c17-12-7-13(23-9-12)16(21)20-5-1-2-10(8-20)6-14-18-15(19-22-14)11-3-4-11/h7,9-11H,1-6,8H2/t10-/m0/s1
InChIKeyJKHNMEIAFOUNOL-JTQLQIEISA-N
MW396.31 g/mol
LogP3.87
Rot. Bonds4

About (4-bromothiophen-2-yl)-[(3S)-3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone

(4-bromothiophen-2-yl)-[(3S)-3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone (PubChem CID 99992933) has the molecular formula C16H18BrN3O2S and a molecular weight of 396.31 g/mol. Its IUPAC name is (4-bromothiophen-2-yl)-[(3S)-3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromothiophen-2-yl)-[(3S)-3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone
PubChem CID99992933
Molecular FormulaC16H18BrN3O2S
Molecular Weight396.31 g/mol
Exact Mass395.03
IUPAC Name(4-bromothiophen-2-yl)-[(3S)-3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone
SMILESO=C(c1cc(Br)cs1)N1CCC[C@@H](Cc2nc(C3CC3)no2)C1
InChIInChI=1S/C16H18BrN3O2S/c17-12-7-13(23-9-12)16(21)20-5-1-2-10(8-20)6-14-18-15(19-22-14)11-3-4-11/h7,9-11H,1-6,8H2/t10-/m0/s1
InChIKeyJKHNMEIAFOUNOL-JTQLQIEISA-N
XLogP3.87
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.31
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5-chlorothiophen-2-yl)-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone
CID 86265873
(5-bromofuran-2-yl)-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone
CID 90641539
1,3-benzothiazol-6-yl-[(3R)-3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone
CID 99992556
[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-phenylmethanone
CID 90641474
[3-[[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-thiophen-2-ylmethanone
CID 91918927
[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 90641503
[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 90641486
3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-thiophen-2-ylpiperidine-1-carboxamide
CID 86265895
[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 90641504
[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-(3,4-diethoxyphenyl)methanone
CID 86265842
[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 86265900
[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 90641657

Frequently Asked Questions

What is the IUPAC name of (4-bromothiophen-2-yl)-[(3S)-3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone?
The IUPAC name of (4-bromothiophen-2-yl)-[(3S)-3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone (CID 99992933) is (4-bromothiophen-2-yl)-[(3S)-3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-bromothiophen-2-yl)-[(3S)-3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone?
The canonical SMILES for (4-bromothiophen-2-yl)-[(3S)-3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone is O=C(c1cc(Br)cs1)N1CCC[C@@H](Cc2nc(C3CC3)no2)C1.
What is the InChIKey of (4-bromothiophen-2-yl)-[(3S)-3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone?
The InChIKey is JKHNMEIAFOUNOL-JTQLQIEISA-N. The full InChI is InChI=1S/C16H18BrN3O2S/c17-12-7-13(23-9-12)16(21)20-5-1-2-10(8-20)6-14-18-15(19-22-14)11-3-4-11/h7,9-11H,1-6,8H2/t10-/m0/s1.
What are the key properties of (4-bromothiophen-2-yl)-[(3S)-3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone?
(4-bromothiophen-2-yl)-[(3S)-3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone has a molecular weight of 396.31 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromothiophen-2-yl)-[(3S)-3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 99992933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).