N-[(5-bromothiophen-3-yl)methyl]-N-methylcyclohex-3-ene-1-carboxamide

C13H16BrNOS — CID 54984169

IUPACN-[(5-bromothiophen-3-yl)methyl]-N-methylcyclohex-3-ene-1-carboxamide
SMILESCN(Cc1csc(Br)c1)C(=O)C1CC=CCC1
InChIInChI=1S/C13H16BrNOS/c1-15(8-10-7-12(14)17-9-10)13(16)11-5-3-2-4-6-11/h2-3,7,9,11H,4-6,8H2,1H3
InChIKeyFPLOYBZLQKHXRU-UHFFFAOYSA-N
MW314.25 g/mol
LogP3.83
Rot. Bonds3

About N-[(5-bromothiophen-3-yl)methyl]-N-methylcyclohex-3-ene-1-carboxamide

N-[(5-bromothiophen-3-yl)methyl]-N-methylcyclohex-3-ene-1-carboxamide (PubChem CID 54984169) has the molecular formula C13H16BrNOS and a molecular weight of 314.25 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-N-methylcyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-N-methylcyclohex-3-ene-1-carboxamide
PubChem CID54984169
Molecular FormulaC13H16BrNOS
Molecular Weight314.25 g/mol
Exact Mass313.01
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-N-methylcyclohex-3-ene-1-carboxamide
SMILESCN(Cc1csc(Br)c1)C(=O)C1CC=CCC1
InChIInChI=1S/C13H16BrNOS/c1-15(8-10-7-12(14)17-9-10)13(16)11-5-3-2-4-6-11/h2-3,7,9,11H,4-6,8H2,1H3
InChIKeyFPLOYBZLQKHXRU-UHFFFAOYSA-N
XLogP3.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S,4S)-N-[(5-bromothiophen-3-yl)methyl]-N,2-dimethylpiperidine-4-carboxamide;hydrochloride
CID 120624705
(3R)-N-[(5-bromothiophen-3-yl)methyl]-N-methylpiperidine-3-carboxamide
CID 81139627
N-[(5-bromothiophen-3-yl)methyl]-N-methylpiperidine-3-carboxamide;hydrochloride
CID 119299696
N-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 78970946
(2S)-N-[(5-bromothiophen-3-yl)methyl]-N-methyloxolane-2-carboxamide
CID 103872749
N-(1,3-benzodioxol-5-ylmethyl)-N-methylcyclohex-3-ene-1-carboxamide
CID 78801154
N-[(5-bromothiophen-3-yl)methyl]-N,2-dimethylpyrrolidine-3-carboxamide
CID 79388637
N-[(5-bromothiophen-3-yl)methyl]-2-cyclobutyl-N-methylacetamide
CID 103707088
N-[(5-bromothiophen-3-yl)methyl]-N-methylthiomorpholine-3-carboxamide
CID 82908410
2-[cyclohex-3-ene-1-carbonyl(methyl)amino]acetic acid
CID 24696987
N-[(5-bromothiophen-3-yl)methyl]-N-methylazepane-1-carboxamide
CID 79152022
N-[(5-bromothiophen-3-yl)methyl]-N-methylpiperidine-1-carboxamide
CID 78971404

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-N-methylcyclohex-3-ene-1-carboxamide?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-N-methylcyclohex-3-ene-1-carboxamide (CID 54984169) is N-[(5-bromothiophen-3-yl)methyl]-N-methylcyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-N-methylcyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-N-methylcyclohex-3-ene-1-carboxamide is CN(Cc1csc(Br)c1)C(=O)C1CC=CCC1.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-N-methylcyclohex-3-ene-1-carboxamide?
The InChIKey is FPLOYBZLQKHXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNOS/c1-15(8-10-7-12(14)17-9-10)13(16)11-5-3-2-4-6-11/h2-3,7,9,11H,4-6,8H2,1H3.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-N-methylcyclohex-3-ene-1-carboxamide?
N-[(5-bromothiophen-3-yl)methyl]-N-methylcyclohex-3-ene-1-carboxamide has a molecular weight of 314.25 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-3-yl)methyl]-N-methylcyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 54984169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).