(3-bromothiophen-2-yl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone

C12H16BrNOS — CID 103715039

IUPAC(3-bromothiophen-2-yl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)c1sccc1Br
InChIInChI=1S/C12H16BrNOS/c1-8-4-3-5-9(2)14(8)12(15)11-10(13)6-7-16-11/h6-9H,3-5H2,1-2H3/t8-,9+
InChIKeyAQWFMBFDUPEDEW-DTORHVGOSA-N
MW302.24 g/mol
LogP3.91
Rot. Bonds1

About (3-bromothiophen-2-yl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone

(3-bromothiophen-2-yl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone (PubChem CID 103715039) has the molecular formula C12H16BrNOS and a molecular weight of 302.24 g/mol. Its IUPAC name is (3-bromothiophen-2-yl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromothiophen-2-yl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
PubChem CID103715039
Molecular FormulaC12H16BrNOS
Molecular Weight302.24 g/mol
Exact Mass301.01
IUPAC Name(3-bromothiophen-2-yl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)c1sccc1Br
InChIInChI=1S/C12H16BrNOS/c1-8-4-3-5-9(2)14(8)12(15)11-10(13)6-7-16-11/h6-9H,3-5H2,1-2H3/t8-,9+
InChIKeyAQWFMBFDUPEDEW-DTORHVGOSA-N
XLogP3.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromothiophen-2-yl)-2-(2,6-dimethylpiperidin-1-yl)ethanone
CID 43794700
(E)-3-[2-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]thiophen-3-yl]prop-2-enoic acid
CID 104968414
(3-bromothiophen-2-yl)-(3-methylpyrrolidin-1-yl)methanone
CID 62613244
(2R,3R)-1-(3-bromothiophene-2-carbonyl)-2-methylpiperidine-3-carboxylic acid
CID 122115284
(3-bromothiophen-2-yl)-(3,4-dimethylpiperidin-1-yl)methanone
CID 115871811
1-(3-bromothiophene-2-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122083668
1-(3-bromothiophen-2-yl)-2-(2-methylpiperidin-1-yl)ethanone
CID 43794419
[4-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]phenyl]-[(2R,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 129377323
(3-bromothiophen-2-yl)-[(5S,7S)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone
CID 95615201
(3-bromothiophen-2-yl)-(2-ethylpyrrolidin-1-yl)methanone
CID 63086030
[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-bromothiophen-2-yl)methanone
CID 94487472
(3-bromothiophen-2-yl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119562122

Frequently Asked Questions

What is the IUPAC name of (3-bromothiophen-2-yl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone?
The IUPAC name of (3-bromothiophen-2-yl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone (CID 103715039) is (3-bromothiophen-2-yl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone.
What is the SMILES notation for (3-bromothiophen-2-yl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone?
The canonical SMILES for (3-bromothiophen-2-yl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone is C[C@@H]1CCC[C@H](C)N1C(=O)c1sccc1Br.
What is the InChIKey of (3-bromothiophen-2-yl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone?
The InChIKey is AQWFMBFDUPEDEW-DTORHVGOSA-N. The full InChI is InChI=1S/C12H16BrNOS/c1-8-4-3-5-9(2)14(8)12(15)11-10(13)6-7-16-11/h6-9H,3-5H2,1-2H3/t8-,9+.
What are the key properties of (3-bromothiophen-2-yl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone?
(3-bromothiophen-2-yl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone has a molecular weight of 302.24 g/mol, XLogP of 3.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromothiophen-2-yl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone is sourced from PubChem (CID 103715039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).