5-bromo-N-(1-cyano-4-methylcyclohexyl)thiophene-3-carboxamide

C13H15BrN2OS — CID 114021227

IUPAC5-bromo-N-(1-cyano-4-methylcyclohexyl)thiophene-3-carboxamide
SMILESCC1CCC(C#N)(NC(=O)c2csc(Br)c2)CC1
InChIInChI=1S/C13H15BrN2OS/c1-9-2-4-13(8-15,5-3-9)16-12(17)10-6-11(14)18-7-10/h6-7,9H,2-5H2,1H3,(H,16,17)
InChIKeyQRBGMHHFIAQAMD-UHFFFAOYSA-N
MW327.25 g/mol
LogP3.71
Rot. Bonds2

About 5-bromo-N-(1-cyano-4-methylcyclohexyl)thiophene-3-carboxamide

5-bromo-N-(1-cyano-4-methylcyclohexyl)thiophene-3-carboxamide (PubChem CID 114021227) has the molecular formula C13H15BrN2OS and a molecular weight of 327.25 g/mol. Its IUPAC name is 5-bromo-N-(1-cyano-4-methylcyclohexyl)thiophene-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(1-cyano-4-methylcyclohexyl)thiophene-3-carboxamide
PubChem CID114021227
Molecular FormulaC13H15BrN2OS
Molecular Weight327.25 g/mol
Exact Mass326.01
IUPAC Name5-bromo-N-(1-cyano-4-methylcyclohexyl)thiophene-3-carboxamide
SMILESCC1CCC(C#N)(NC(=O)c2csc(Br)c2)CC1
InChIInChI=1S/C13H15BrN2OS/c1-9-2-4-13(8-15,5-3-9)16-12(17)10-6-11(14)18-7-10/h6-7,9H,2-5H2,1H3,(H,16,17)
InChIKeyQRBGMHHFIAQAMD-UHFFFAOYSA-N
XLogP3.71
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-(1-cyano-4-methylcyclohexyl)-2-fluorobenzamide
CID 107951120
2-bromo-4-chloro-N-(1-cyano-4-methylcyclohexyl)benzamide
CID 107987700
N-(1-cyano-4-methylcyclohexyl)-5-methylthiophene-2-carboxamide
CID 61120141
5-bromo-N-[(4-methylcyclohexyl)methyl]thiophene-3-carboxamide
CID 61380978
N-(1-cyano-4-methylcyclohexyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 66156744
N-(1-cyanocyclopentyl)-5-iodothiophene-3-carboxamide
CID 78950202
N-(1-cyano-4-methylcyclohexyl)-6-methylpyridine-2-carboxamide
CID 61119929
N-(1-cyanocyclohexyl)-5-iodothiophene-3-carboxamide
CID 78949949
N-[1-(aminomethyl)-2-methylcyclohexyl]-5-bromothiophene-3-carboxamide
CID 107963717
5-bromo-N-(1-cyano-4-ethylcyclohexyl)pyridine-3-carboxamide
CID 61120747
3-bromo-N-(1-cyano-4-ethylcyclohexyl)-5-fluorobenzamide
CID 61120820
5-bromo-N-[1-(hydroxymethyl)cyclopropyl]thiophene-3-carboxamide
CID 115764922

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(1-cyano-4-methylcyclohexyl)thiophene-3-carboxamide?
The IUPAC name of 5-bromo-N-(1-cyano-4-methylcyclohexyl)thiophene-3-carboxamide (CID 114021227) is 5-bromo-N-(1-cyano-4-methylcyclohexyl)thiophene-3-carboxamide.
What is the SMILES notation for 5-bromo-N-(1-cyano-4-methylcyclohexyl)thiophene-3-carboxamide?
The canonical SMILES for 5-bromo-N-(1-cyano-4-methylcyclohexyl)thiophene-3-carboxamide is CC1CCC(C#N)(NC(=O)c2csc(Br)c2)CC1.
What is the InChIKey of 5-bromo-N-(1-cyano-4-methylcyclohexyl)thiophene-3-carboxamide?
The InChIKey is QRBGMHHFIAQAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2OS/c1-9-2-4-13(8-15,5-3-9)16-12(17)10-6-11(14)18-7-10/h6-7,9H,2-5H2,1H3,(H,16,17).
What are the key properties of 5-bromo-N-(1-cyano-4-methylcyclohexyl)thiophene-3-carboxamide?
5-bromo-N-(1-cyano-4-methylcyclohexyl)thiophene-3-carboxamide has a molecular weight of 327.25 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(1-cyano-4-methylcyclohexyl)thiophene-3-carboxamide is sourced from PubChem (CID 114021227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).