N-[[2-(bromomethyl)cyclohexyl]methyl]-4-methoxythiophene-2-carboxamide

C14H20BrNO2S — CID 114317317

IUPACN-[[2-(bromomethyl)cyclohexyl]methyl]-4-methoxythiophene-2-carboxamide
SMILESCOc1csc(C(=O)NCC2CCCCC2CBr)c1
InChIInChI=1S/C14H20BrNO2S/c1-18-12-6-13(19-9-12)14(17)16-8-11-5-3-2-4-10(11)7-15/h6,9-11H,2-5,7-8H2,1H3,(H,16,17)
InChIKeyBQWMTNZOCPYAHD-UHFFFAOYSA-N
MW346.29 g/mol
LogP3.69
Rot. Bonds5

About N-[[2-(bromomethyl)cyclohexyl]methyl]-4-methoxythiophene-2-carboxamide

N-[[2-(bromomethyl)cyclohexyl]methyl]-4-methoxythiophene-2-carboxamide (PubChem CID 114317317) has the molecular formula C14H20BrNO2S and a molecular weight of 346.29 g/mol. Its IUPAC name is N-[[2-(bromomethyl)cyclohexyl]methyl]-4-methoxythiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(bromomethyl)cyclohexyl]methyl]-4-methoxythiophene-2-carboxamide
PubChem CID114317317
Molecular FormulaC14H20BrNO2S
Molecular Weight346.29 g/mol
Exact Mass345.04
IUPAC NameN-[[2-(bromomethyl)cyclohexyl]methyl]-4-methoxythiophene-2-carboxamide
SMILESCOc1csc(C(=O)NCC2CCCCC2CBr)c1
InChIInChI=1S/C14H20BrNO2S/c1-18-12-6-13(19-9-12)14(17)16-8-11-5-3-2-4-10(11)7-15/h6,9-11H,2-5,7-8H2,1H3,(H,16,17)
InChIKeyBQWMTNZOCPYAHD-UHFFFAOYSA-N
XLogP3.69
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(bromomethyl)cyclopentyl]methyl]-3,5-dimethoxybenzamide
CID 114317235
N-[(4-chlorocyclohexyl)methyl]-4-methoxythiophene-2-carboxamide
CID 114147866
N-[2-(hydroxymethyl)cyclohexyl]-4-methoxythiophene-2-carboxamide
CID 113340475
N-[[2-(bromomethyl)cyclohexyl]methyl]-2-hydroxy-4-methoxybenzamide
CID 114317332
N-[[2-(bromomethyl)cyclohexyl]methyl]-2-(4-methoxyphenyl)acetamide
CID 114317378
4-methoxy-N-[2-(2-methylprop-2-enoxy)ethyl]thiophene-2-carboxamide
CID 113258486
N-[[2-(bromomethyl)cyclohexyl]methyl]-3-hydroxy-4-methoxybenzamide
CID 114317315
4,5-dibromo-N-[[2-(bromomethyl)cyclopentyl]methyl]thiophene-2-carboxamide
CID 113276196
N-[[2-(bromomethyl)cyclohexyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 114317527
4-methoxy-N-[2-(methylamino)ethyl]thiophene-2-carboxamide
CID 81122879
N-(2-hydroxypropyl)-4-methoxythiophene-2-carboxamide
CID 81121281
N-[(1-aminocyclohexyl)methyl]-4-methoxythiophene-2-carboxamide
CID 119404435

Frequently Asked Questions

What is the IUPAC name of N-[[2-(bromomethyl)cyclohexyl]methyl]-4-methoxythiophene-2-carboxamide?
The IUPAC name of N-[[2-(bromomethyl)cyclohexyl]methyl]-4-methoxythiophene-2-carboxamide (CID 114317317) is N-[[2-(bromomethyl)cyclohexyl]methyl]-4-methoxythiophene-2-carboxamide.
What is the SMILES notation for N-[[2-(bromomethyl)cyclohexyl]methyl]-4-methoxythiophene-2-carboxamide?
The canonical SMILES for N-[[2-(bromomethyl)cyclohexyl]methyl]-4-methoxythiophene-2-carboxamide is COc1csc(C(=O)NCC2CCCCC2CBr)c1.
What is the InChIKey of N-[[2-(bromomethyl)cyclohexyl]methyl]-4-methoxythiophene-2-carboxamide?
The InChIKey is BQWMTNZOCPYAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2S/c1-18-12-6-13(19-9-12)14(17)16-8-11-5-3-2-4-10(11)7-15/h6,9-11H,2-5,7-8H2,1H3,(H,16,17).
What are the key properties of N-[[2-(bromomethyl)cyclohexyl]methyl]-4-methoxythiophene-2-carboxamide?
N-[[2-(bromomethyl)cyclohexyl]methyl]-4-methoxythiophene-2-carboxamide has a molecular weight of 346.29 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(bromomethyl)cyclohexyl]methyl]-4-methoxythiophene-2-carboxamide is sourced from PubChem (CID 114317317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).