(3R)-1-[(5-bromothiophen-2-yl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide

C15H24BrN2OS+ — CID 6962460

IUPAC(3R)-1-[(5-bromothiophen-2-yl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1CCC[NH+](Cc2ccc(Br)s2)C1
InChIInChI=1S/C15H23BrN2OS/c1-3-18(4-2)15(19)12-6-5-9-17(10-12)11-13-7-8-14(16)20-13/h7-8,12H,3-6,9-11H2,1-2H3/p+1/t12-/m1/s1
InChIKeyMLTSPDZUHQCLEW-GFCCVEGCSA-O
MW360.34 g/mol
LogP2.17
Rot. Bonds5

About (3R)-1-[(5-bromothiophen-2-yl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide

(3R)-1-[(5-bromothiophen-2-yl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide (PubChem CID 6962460) has the molecular formula C15H24BrN2OS+ and a molecular weight of 360.34 g/mol. Its IUPAC name is (3R)-1-[(5-bromothiophen-2-yl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[(5-bromothiophen-2-yl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide
PubChem CID6962460
Molecular FormulaC15H24BrN2OS+
Molecular Weight360.34 g/mol
Exact Mass359.08
IUPAC Name(3R)-1-[(5-bromothiophen-2-yl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1CCC[NH+](Cc2ccc(Br)s2)C1
InChIInChI=1S/C15H23BrN2OS/c1-3-18(4-2)15(19)12-6-5-9-17(10-12)11-13-7-8-14(16)20-13/h7-8,12H,3-6,9-11H2,1-2H3/p+1/t12-/m1/s1
InChIKeyMLTSPDZUHQCLEW-GFCCVEGCSA-O
XLogP2.17
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(5-bromothiophen-2-yl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide?
The IUPAC name of (3R)-1-[(5-bromothiophen-2-yl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide (CID 6962460) is (3R)-1-[(5-bromothiophen-2-yl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide.
What is the SMILES notation for (3R)-1-[(5-bromothiophen-2-yl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide?
The canonical SMILES for (3R)-1-[(5-bromothiophen-2-yl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide is CCN(CC)C(=O)[C@@H]1CCC[NH+](Cc2ccc(Br)s2)C1.
What is the InChIKey of (3R)-1-[(5-bromothiophen-2-yl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide?
The InChIKey is MLTSPDZUHQCLEW-GFCCVEGCSA-O. The full InChI is InChI=1S/C15H23BrN2OS/c1-3-18(4-2)15(19)12-6-5-9-17(10-12)11-13-7-8-14(16)20-13/h7-8,12H,3-6,9-11H2,1-2H3/p+1/t12-/m1/s1.
What are the key properties of (3R)-1-[(5-bromothiophen-2-yl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide?
(3R)-1-[(5-bromothiophen-2-yl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide has a molecular weight of 360.34 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(5-bromothiophen-2-yl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide is sourced from PubChem (CID 6962460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).