(2S,4S)-N-[(5-bromothiophen-3-yl)methyl]-N,2-dimethylpiperidine-4-carboxamide;hydrochloride

C13H20BrClN2OS — CID 120624705

IUPAC(2S,4S)-N-[(5-bromothiophen-3-yl)methyl]-N,2-dimethylpiperidine-4-carboxamide;hydrochloride
SMILESC[C@H]1C[C@@H](C(=O)N(C)Cc2csc(Br)c2)CCN1.Cl
InChIInChI=1S/C13H19BrN2OS.ClH/c1-9-5-11(3-4-15-9)13(17)16(2)7-10-6-12(14)18-8-10;/h6,8-9,11,15H,3-5,7H2,1-2H3;1H/t9-,11-;/m0./s1
InChIKeyUSGVQIKBUUYTTQ-ROLPUNSJSA-N
MW367.74 g/mol
LogP3.28
Rot. Bonds3

About (2S,4S)-N-[(5-bromothiophen-3-yl)methyl]-N,2-dimethylpiperidine-4-carboxamide;hydrochloride

(2S,4S)-N-[(5-bromothiophen-3-yl)methyl]-N,2-dimethylpiperidine-4-carboxamide;hydrochloride (PubChem CID 120624705) has the molecular formula C13H20BrClN2OS and a molecular weight of 367.74 g/mol. Its IUPAC name is (2S,4S)-N-[(5-bromothiophen-3-yl)methyl]-N,2-dimethylpiperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-N-[(5-bromothiophen-3-yl)methyl]-N,2-dimethylpiperidine-4-carboxamide;hydrochloride
PubChem CID120624705
Molecular FormulaC13H20BrClN2OS
Molecular Weight367.74 g/mol
Exact Mass366.02
IUPAC Name(2S,4S)-N-[(5-bromothiophen-3-yl)methyl]-N,2-dimethylpiperidine-4-carboxamide;hydrochloride
SMILESC[C@H]1C[C@@H](C(=O)N(C)Cc2csc(Br)c2)CCN1.Cl
InChIInChI=1S/C13H19BrN2OS.ClH/c1-9-5-11(3-4-15-9)13(17)16(2)7-10-6-12(14)18-8-10;/h6,8-9,11,15H,3-5,7H2,1-2H3;1H/t9-,11-;/m0./s1
InChIKeyUSGVQIKBUUYTTQ-ROLPUNSJSA-N
XLogP3.28
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.74
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromothiophen-3-yl)methyl]-N,2-dimethylpyrrolidine-3-carboxamide
CID 79388637
N-[(5-bromothiophen-3-yl)methyl]-N-methylpiperidine-3-carboxamide;hydrochloride
CID 119299696
(3R)-N-[(5-bromothiophen-3-yl)methyl]-N-methylpiperidine-3-carboxamide
CID 81139627
N-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 78970946
N-[(5-bromothiophen-3-yl)methyl]-N-methylcyclohex-3-ene-1-carboxamide
CID 54984169
N-[(5-bromothiophen-3-yl)methyl]-N-methylthiomorpholine-3-carboxamide
CID 82908410
(2S,4S)-N-[(3-chlorophenyl)methyl]-N,2-dimethylpiperidine-4-carboxamide
CID 120617586
(2S,4S)-N-[(4-chloro-3-fluorophenyl)methyl]-N,2-dimethylpiperidine-4-carboxamide;hydrochloride
CID 120640700
(2S,4S)-N,2-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]piperidine-4-carboxamide
CID 120618816
(2S,4S)-N-[(5-bromo-2-fluorophenyl)methyl]-N,2-dimethylpiperidine-4-carboxamide
CID 120629624
(2S,4S)-N-(1-benzothiophen-3-ylmethyl)-N,2-dimethylpiperidine-4-carboxamide
CID 120620566
(2S)-N-[(5-bromothiophen-3-yl)methyl]-N-methyloxolane-2-carboxamide
CID 103872749

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[(5-bromothiophen-3-yl)methyl]-N,2-dimethylpiperidine-4-carboxamide;hydrochloride?
The IUPAC name of (2S,4S)-N-[(5-bromothiophen-3-yl)methyl]-N,2-dimethylpiperidine-4-carboxamide;hydrochloride (CID 120624705) is (2S,4S)-N-[(5-bromothiophen-3-yl)methyl]-N,2-dimethylpiperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4S)-N-[(5-bromothiophen-3-yl)methyl]-N,2-dimethylpiperidine-4-carboxamide;hydrochloride?
The canonical SMILES for (2S,4S)-N-[(5-bromothiophen-3-yl)methyl]-N,2-dimethylpiperidine-4-carboxamide;hydrochloride is C[C@H]1C[C@@H](C(=O)N(C)Cc2csc(Br)c2)CCN1.Cl.
What is the InChIKey of (2S,4S)-N-[(5-bromothiophen-3-yl)methyl]-N,2-dimethylpiperidine-4-carboxamide;hydrochloride?
The InChIKey is USGVQIKBUUYTTQ-ROLPUNSJSA-N. The full InChI is InChI=1S/C13H19BrN2OS.ClH/c1-9-5-11(3-4-15-9)13(17)16(2)7-10-6-12(14)18-8-10;/h6,8-9,11,15H,3-5,7H2,1-2H3;1H/t9-,11-;/m0./s1.
What are the key properties of (2S,4S)-N-[(5-bromothiophen-3-yl)methyl]-N,2-dimethylpiperidine-4-carboxamide;hydrochloride?
(2S,4S)-N-[(5-bromothiophen-3-yl)methyl]-N,2-dimethylpiperidine-4-carboxamide;hydrochloride has a molecular weight of 367.74 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[(5-bromothiophen-3-yl)methyl]-N,2-dimethylpiperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 120624705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).