N-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-oxocyclohexane-1-carboxamide

C13H16BrNO2S — CID 115150459

IUPACN-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-oxocyclohexane-1-carboxamide
SMILESCN(Cc1cc(Br)cs1)C(=O)C1CCC(=O)CC1
InChIInChI=1S/C13H16BrNO2S/c1-15(7-12-6-10(14)8-18-12)13(17)9-2-4-11(16)5-3-9/h6,8-9H,2-5,7H2,1H3
InChIKeyGVJVPZZANDUNTE-UHFFFAOYSA-N
MW330.25 g/mol
LogP3.23
Rot. Bonds3

About N-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-oxocyclohexane-1-carboxamide

N-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-oxocyclohexane-1-carboxamide (PubChem CID 115150459) has the molecular formula C13H16BrNO2S and a molecular weight of 330.25 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-oxocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-oxocyclohexane-1-carboxamide
PubChem CID115150459
Molecular FormulaC13H16BrNO2S
Molecular Weight330.25 g/mol
Exact Mass329.01
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-oxocyclohexane-1-carboxamide
SMILESCN(Cc1cc(Br)cs1)C(=O)C1CCC(=O)CC1
InChIInChI=1S/C13H16BrNO2S/c1-15(7-12-6-10(14)8-18-12)13(17)9-2-4-11(16)5-3-9/h6,8-9H,2-5,7H2,1H3
InChIKeyGVJVPZZANDUNTE-UHFFFAOYSA-N
XLogP3.23
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-N-methylpyrrolidine-3-carboxamide;hydrochloride
CID 119731625
N-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-N-methylcyclopentane-1-carboxamide
CID 110015284
N-[(4-bromothiophen-2-yl)methyl]-2,2-dichloro-N-methylcyclopropane-1-carboxamide
CID 78879991
N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethyloxolane-3-carboxamide
CID 79760249
(2S)-N-[(4-bromothiophen-2-yl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 61162812
N-[(4-bromothiophen-2-yl)methyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
CID 119293813
1-[(4-bromothiophen-2-yl)methyl]-1-methylurea
CID 61059409
4-amino-N-[(4-bromothiophen-2-yl)methyl]-N-methyloxolane-3-carboxamide
CID 66239265
N-[(4-bromothiophen-2-yl)methyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 54872212
2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-methylamino]acetic acid
CID 54984285
(3R)-1-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]piperidine-3-carboxylic acid
CID 81120312
4-[[2-(4-bromothiophen-2-yl)ethyl-methylamino]methyl]cyclohexan-1-one
CID 115240280

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-oxocyclohexane-1-carboxamide?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-oxocyclohexane-1-carboxamide (CID 115150459) is N-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-oxocyclohexane-1-carboxamide.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-oxocyclohexane-1-carboxamide?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-oxocyclohexane-1-carboxamide is CN(Cc1cc(Br)cs1)C(=O)C1CCC(=O)CC1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-oxocyclohexane-1-carboxamide?
The InChIKey is GVJVPZZANDUNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2S/c1-15(7-12-6-10(14)8-18-12)13(17)9-2-4-11(16)5-3-9/h6,8-9H,2-5,7H2,1H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-oxocyclohexane-1-carboxamide?
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-oxocyclohexane-1-carboxamide has a molecular weight of 330.25 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-oxocyclohexane-1-carboxamide is sourced from PubChem (CID 115150459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).