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

C15H24BrN2OS+ — CID 6962458

IUPAC(3S)-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-/m0/s1
InChIKeyMLTSPDZUHQCLEW-LBPRGKRZSA-O
MW360.34 g/mol
LogP2.17
Rot. Bonds5

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

(3S)-1-[(5-bromothiophen-2-yl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide (PubChem CID 6962458) has the molecular formula C15H24BrN2OS+ and a molecular weight of 360.34 g/mol. Its IUPAC name is (3S)-1-[(5-bromothiophen-2-yl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(5-bromothiophen-2-yl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide
PubChem CID6962458
Molecular FormulaC15H24BrN2OS+
Molecular Weight360.34 g/mol
Exact Mass359.08
IUPAC Name(3S)-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-/m0/s1
InChIKeyMLTSPDZUHQCLEW-LBPRGKRZSA-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

Analyze (3S)-1-[(5-bromothiophen-2-yl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(5-bromothiophen-2-yl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide?
The IUPAC name of (3S)-1-[(5-bromothiophen-2-yl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide (CID 6962458) is (3S)-1-[(5-bromothiophen-2-yl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide.
What is the SMILES notation for (3S)-1-[(5-bromothiophen-2-yl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide?
The canonical SMILES for (3S)-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 (3S)-1-[(5-bromothiophen-2-yl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide?
The InChIKey is MLTSPDZUHQCLEW-LBPRGKRZSA-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-/m0/s1.
What are the key properties of (3S)-1-[(5-bromothiophen-2-yl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide?
(3S)-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 (3S)-1-[(5-bromothiophen-2-yl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide is sourced from PubChem (CID 6962458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).