2,5-dibromo-N-[(1-hydroxy-4-methylcyclohexyl)methyl]thiophene-3-carboxamide

C13H17Br2NO2S — CID 107962266

IUPAC2,5-dibromo-N-[(1-hydroxy-4-methylcyclohexyl)methyl]thiophene-3-carboxamide
SMILESCC1CCC(O)(CNC(=O)c2cc(Br)sc2Br)CC1
InChIInChI=1S/C13H17Br2NO2S/c1-8-2-4-13(18,5-3-8)7-16-12(17)9-6-10(14)19-11(9)15/h6,8,18H,2-5,7H2,1H3,(H,16,17)
InChIKeyXWHSEPOTJHGGLD-UHFFFAOYSA-N
MW411.16 g/mol
LogP3.94
Rot. Bonds3

About 2,5-dibromo-N-[(1-hydroxy-4-methylcyclohexyl)methyl]thiophene-3-carboxamide

2,5-dibromo-N-[(1-hydroxy-4-methylcyclohexyl)methyl]thiophene-3-carboxamide (PubChem CID 107962266) has the molecular formula C13H17Br2NO2S and a molecular weight of 411.16 g/mol. Its IUPAC name is 2,5-dibromo-N-[(1-hydroxy-4-methylcyclohexyl)methyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name2,5-dibromo-N-[(1-hydroxy-4-methylcyclohexyl)methyl]thiophene-3-carboxamide
PubChem CID107962266
Molecular FormulaC13H17Br2NO2S
Molecular Weight411.16 g/mol
Exact Mass408.93
IUPAC Name2,5-dibromo-N-[(1-hydroxy-4-methylcyclohexyl)methyl]thiophene-3-carboxamide
SMILESCC1CCC(O)(CNC(=O)c2cc(Br)sc2Br)CC1
InChIInChI=1S/C13H17Br2NO2S/c1-8-2-4-13(18,5-3-8)7-16-12(17)9-6-10(14)19-11(9)15/h6,8,18H,2-5,7H2,1H3,(H,16,17)
InChIKeyXWHSEPOTJHGGLD-UHFFFAOYSA-N
XLogP3.94
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.16
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-dibromo-N-[(1-cyclopropylcyclopropyl)methyl]thiophene-3-carboxamide
CID 103839382
4-bromo-2-chloro-N-[(1-hydroxy-4-methylcyclohexyl)methyl]benzamide
CID 65119782
2-chloro-5-hydroxy-N-[(1-hydroxy-4-methylcyclohexyl)methyl]benzamide
CID 106502468
2-hydroxy-N-[(1-hydroxy-4-methylcyclohexyl)methyl]-3,5-diiodobenzamide
CID 65119537
N-[(1-hydroxy-4-methylcyclohexyl)methyl]-2,3,5-triiodobenzamide
CID 65120111
2,4-diamino-N-[(1-hydroxy-4-methylcyclohexyl)methyl]benzamide
CID 65117541
N-[(1-hydroxy-4-methylcyclohexyl)methyl]-5-methylthiophene-2-carboxamide
CID 65118919
4-chloro-2-fluoro-N-[(1-hydroxy-4-methylcyclohexyl)methyl]benzamide
CID 65119892
4-bromo-N-[(1-hydroxy-4-methylcyclohexyl)methyl]-1-methylpyrrole-2-carboxamide
CID 65119775
5-chloro-2-hydroxy-N-[(1-hydroxy-4-methylcyclohexyl)methyl]benzamide
CID 65119441
N-[(1-hydroxy-4-methylcyclohexyl)methyl]-2,4,6-trimethylbenzamide
CID 65120092
2-[1-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]cyclohexyl]acetic acid
CID 103932825

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-[(1-hydroxy-4-methylcyclohexyl)methyl]thiophene-3-carboxamide?
The IUPAC name of 2,5-dibromo-N-[(1-hydroxy-4-methylcyclohexyl)methyl]thiophene-3-carboxamide (CID 107962266) is 2,5-dibromo-N-[(1-hydroxy-4-methylcyclohexyl)methyl]thiophene-3-carboxamide.
What is the SMILES notation for 2,5-dibromo-N-[(1-hydroxy-4-methylcyclohexyl)methyl]thiophene-3-carboxamide?
The canonical SMILES for 2,5-dibromo-N-[(1-hydroxy-4-methylcyclohexyl)methyl]thiophene-3-carboxamide is CC1CCC(O)(CNC(=O)c2cc(Br)sc2Br)CC1.
What is the InChIKey of 2,5-dibromo-N-[(1-hydroxy-4-methylcyclohexyl)methyl]thiophene-3-carboxamide?
The InChIKey is XWHSEPOTJHGGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2NO2S/c1-8-2-4-13(18,5-3-8)7-16-12(17)9-6-10(14)19-11(9)15/h6,8,18H,2-5,7H2,1H3,(H,16,17).
What are the key properties of 2,5-dibromo-N-[(1-hydroxy-4-methylcyclohexyl)methyl]thiophene-3-carboxamide?
2,5-dibromo-N-[(1-hydroxy-4-methylcyclohexyl)methyl]thiophene-3-carboxamide has a molecular weight of 411.16 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-[(1-hydroxy-4-methylcyclohexyl)methyl]thiophene-3-carboxamide is sourced from PubChem (CID 107962266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).