N-(4-bromothiophen-2-yl)-4-(hydroxymethyl)-N-methylcyclohexane-1-carboxamide

C13H18BrNO2S — CID 115151175

IUPACN-(4-bromothiophen-2-yl)-4-(hydroxymethyl)-N-methylcyclohexane-1-carboxamide
SMILESCN(C(=O)C1CCC(CO)CC1)c1cc(Br)cs1
InChIInChI=1S/C13H18BrNO2S/c1-15(12-6-11(14)8-18-12)13(17)10-4-2-9(7-16)3-5-10/h6,8-10,16H,2-5,7H2,1H3
InChIKeyZLUDEGBRSIBLKI-UHFFFAOYSA-N
MW332.26 g/mol
LogP3.27
Rot. Bonds3

About N-(4-bromothiophen-2-yl)-4-(hydroxymethyl)-N-methylcyclohexane-1-carboxamide

N-(4-bromothiophen-2-yl)-4-(hydroxymethyl)-N-methylcyclohexane-1-carboxamide (PubChem CID 115151175) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is N-(4-bromothiophen-2-yl)-4-(hydroxymethyl)-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(4-bromothiophen-2-yl)-4-(hydroxymethyl)-N-methylcyclohexane-1-carboxamide
PubChem CID115151175
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC NameN-(4-bromothiophen-2-yl)-4-(hydroxymethyl)-N-methylcyclohexane-1-carboxamide
SMILESCN(C(=O)C1CCC(CO)CC1)c1cc(Br)cs1
InChIInChI=1S/C13H18BrNO2S/c1-15(12-6-11(14)8-18-12)13(17)10-4-2-9(7-16)3-5-10/h6,8-10,16H,2-5,7H2,1H3
InChIKeyZLUDEGBRSIBLKI-UHFFFAOYSA-N
XLogP3.27
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-bromothiophen-2-yl)-N-methylpiperidine-4-carboxamide
CID 115160004
N-(4-bromothiophen-2-yl)-N-methylazetidine-3-carboxamide
CID 115158767
4-[[(4-bromothiophen-2-yl)-methylamino]methyl]cyclohexane-1-carboxylic acid
CID 115221905
N-(4-bromothiophen-2-yl)-N-methyl-2-sulfanylacetamide
CID 115167064
4-(hydroxymethyl)-N-methyl-N-(5-methylfuran-2-yl)cyclohexane-1-carboxamide
CID 115151184
4-(hydroxymethyl)-N-methyl-N-pyridin-3-ylcyclohexane-1-carboxamide
CID 115151182
4-bromo-N-methyl-N-(piperidin-4-ylmethyl)thiophen-2-amine
CID 115209892
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-oxocyclohexane-1-carboxamide
CID 115150459
N-(cyclobutylmethyl)-4-(hydroxymethyl)-N-methylcyclohexane-1-carboxamide
CID 115151230
N-(4-bromothiophen-2-yl)-2-cyano-N,2-dimethylpropanamide
CID 115175042
N-(5-bromothiophen-2-yl)-4-hydroxy-N-methylcyclohexane-1-carboxamide
CID 115150784
N-(4-bromothiophen-2-yl)-1-cyano-N-methylcyclobutane-1-carboxamide
CID 115183276

Frequently Asked Questions

What is the IUPAC name of N-(4-bromothiophen-2-yl)-4-(hydroxymethyl)-N-methylcyclohexane-1-carboxamide?
The IUPAC name of N-(4-bromothiophen-2-yl)-4-(hydroxymethyl)-N-methylcyclohexane-1-carboxamide (CID 115151175) is N-(4-bromothiophen-2-yl)-4-(hydroxymethyl)-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-(4-bromothiophen-2-yl)-4-(hydroxymethyl)-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-(4-bromothiophen-2-yl)-4-(hydroxymethyl)-N-methylcyclohexane-1-carboxamide is CN(C(=O)C1CCC(CO)CC1)c1cc(Br)cs1.
What is the InChIKey of N-(4-bromothiophen-2-yl)-4-(hydroxymethyl)-N-methylcyclohexane-1-carboxamide?
The InChIKey is ZLUDEGBRSIBLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-15(12-6-11(14)8-18-12)13(17)10-4-2-9(7-16)3-5-10/h6,8-10,16H,2-5,7H2,1H3.
What are the key properties of N-(4-bromothiophen-2-yl)-4-(hydroxymethyl)-N-methylcyclohexane-1-carboxamide?
N-(4-bromothiophen-2-yl)-4-(hydroxymethyl)-N-methylcyclohexane-1-carboxamide has a molecular weight of 332.26 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromothiophen-2-yl)-4-(hydroxymethyl)-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 115151175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).