[2-(aminomethyl)-4-methoxypiperidin-1-yl]-(3-bromothiophen-2-yl)methanone

C12H17BrN2O2S — CID 112622357

IUPAC[2-(aminomethyl)-4-methoxypiperidin-1-yl]-(3-bromothiophen-2-yl)methanone
SMILESCOC1CCN(C(=O)c2sccc2Br)C(CN)C1
InChIInChI=1S/C12H17BrN2O2S/c1-17-9-2-4-15(8(6-9)7-14)12(16)11-10(13)3-5-18-11/h3,5,8-9H,2,4,6-7,14H2,1H3
InChIKeyHPZPPNBAQPBXHT-UHFFFAOYSA-N
MW333.25 g/mol
LogP2.09
Rot. Bonds3

About [2-(aminomethyl)-4-methoxypiperidin-1-yl]-(3-bromothiophen-2-yl)methanone

[2-(aminomethyl)-4-methoxypiperidin-1-yl]-(3-bromothiophen-2-yl)methanone (PubChem CID 112622357) has the molecular formula C12H17BrN2O2S and a molecular weight of 333.25 g/mol. Its IUPAC name is [2-(aminomethyl)-4-methoxypiperidin-1-yl]-(3-bromothiophen-2-yl)methanone.

Molecular Properties

Compound Name[2-(aminomethyl)-4-methoxypiperidin-1-yl]-(3-bromothiophen-2-yl)methanone
PubChem CID112622357
Molecular FormulaC12H17BrN2O2S
Molecular Weight333.25 g/mol
Exact Mass332.02
IUPAC Name[2-(aminomethyl)-4-methoxypiperidin-1-yl]-(3-bromothiophen-2-yl)methanone
SMILESCOC1CCN(C(=O)c2sccc2Br)C(CN)C1
InChIInChI=1S/C12H17BrN2O2S/c1-17-9-2-4-15(8(6-9)7-14)12(16)11-10(13)3-5-18-11/h3,5,8-9H,2,4,6-7,14H2,1H3
InChIKeyHPZPPNBAQPBXHT-UHFFFAOYSA-N
XLogP2.09
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-4-methoxypiperidin-1-yl]-(3-bromothiophen-2-yl)methanone?
The IUPAC name of [2-(aminomethyl)-4-methoxypiperidin-1-yl]-(3-bromothiophen-2-yl)methanone (CID 112622357) is [2-(aminomethyl)-4-methoxypiperidin-1-yl]-(3-bromothiophen-2-yl)methanone.
What is the SMILES notation for [2-(aminomethyl)-4-methoxypiperidin-1-yl]-(3-bromothiophen-2-yl)methanone?
The canonical SMILES for [2-(aminomethyl)-4-methoxypiperidin-1-yl]-(3-bromothiophen-2-yl)methanone is COC1CCN(C(=O)c2sccc2Br)C(CN)C1.
What is the InChIKey of [2-(aminomethyl)-4-methoxypiperidin-1-yl]-(3-bromothiophen-2-yl)methanone?
The InChIKey is HPZPPNBAQPBXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2S/c1-17-9-2-4-15(8(6-9)7-14)12(16)11-10(13)3-5-18-11/h3,5,8-9H,2,4,6-7,14H2,1H3.
What are the key properties of [2-(aminomethyl)-4-methoxypiperidin-1-yl]-(3-bromothiophen-2-yl)methanone?
[2-(aminomethyl)-4-methoxypiperidin-1-yl]-(3-bromothiophen-2-yl)methanone has a molecular weight of 333.25 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-4-methoxypiperidin-1-yl]-(3-bromothiophen-2-yl)methanone is sourced from PubChem (CID 112622357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).