2,5-dibromo-N-[[2-(hydroxymethyl)cyclohexyl]methyl]thiophene-3-carboxamide

C13H17Br2NO2S — CID 114021315

IUPAC2,5-dibromo-N-[[2-(hydroxymethyl)cyclohexyl]methyl]thiophene-3-carboxamide
SMILESO=C(NCC1CCCCC1CO)c1cc(Br)sc1Br
InChIInChI=1S/C13H17Br2NO2S/c14-11-5-10(12(15)19-11)13(18)16-6-8-3-1-2-4-9(8)7-17/h5,8-9,17H,1-4,6-7H2,(H,16,18)
InChIKeyVLFZGMQCDZMQTM-UHFFFAOYSA-N
MW411.16 g/mol
LogP3.80
Rot. Bonds4

About 2,5-dibromo-N-[[2-(hydroxymethyl)cyclohexyl]methyl]thiophene-3-carboxamide

2,5-dibromo-N-[[2-(hydroxymethyl)cyclohexyl]methyl]thiophene-3-carboxamide (PubChem CID 114021315) has the molecular formula C13H17Br2NO2S and a molecular weight of 411.16 g/mol. Its IUPAC name is 2,5-dibromo-N-[[2-(hydroxymethyl)cyclohexyl]methyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name2,5-dibromo-N-[[2-(hydroxymethyl)cyclohexyl]methyl]thiophene-3-carboxamide
PubChem CID114021315
Molecular FormulaC13H17Br2NO2S
Molecular Weight411.16 g/mol
Exact Mass408.93
IUPAC Name2,5-dibromo-N-[[2-(hydroxymethyl)cyclohexyl]methyl]thiophene-3-carboxamide
SMILESO=C(NCC1CCCCC1CO)c1cc(Br)sc1Br
InChIInChI=1S/C13H17Br2NO2S/c14-11-5-10(12(15)19-11)13(18)16-6-8-3-1-2-4-9(8)7-17/h5,8-9,17H,1-4,6-7H2,(H,16,18)
InChIKeyVLFZGMQCDZMQTM-UHFFFAOYSA-N
XLogP3.80
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.16
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 107949287
5-bromo-N-[[2-(hydroxymethyl)cyclohexyl]methyl]-4-methylthiophene-2-carboxamide
CID 79990416
5-bromo-2-hydroxy-N-[[2-(hydroxymethyl)cyclohexyl]methyl]benzamide
CID 107729903
2,5-dibromo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]thiophene-3-carboxamide
CID 107962287
2-bromo-5-chloro-N-[[2-(hydroxymethyl)cyclopentyl]methyl]benzamide
CID 114027684
N-(2-amino-2-oxoethyl)-2,5-dibromothiophene-3-carboxamide
CID 103673208
5-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]oxolane-2-carboxylic acid
CID 107949352
2,5-dibromo-N-[(1-hydroxy-4-methylcyclohexyl)methyl]thiophene-3-carboxamide
CID 107962266
2,5-dibromo-N-[(1-cyclopropylcyclopropyl)methyl]thiophene-3-carboxamide
CID 103839382
2,5-dibromo-N-(4-hydroxybutyl)thiophene-3-carboxamide
CID 107168288
N-[2-(aminomethyl)cyclohexyl]-2,5-dibromo-N-methylthiophene-3-carboxamide
CID 107963621
methyl 2-[cyclopentyl-(2,5-dibromothiophene-3-carbonyl)amino]acetate
CID 103769492

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-[[2-(hydroxymethyl)cyclohexyl]methyl]thiophene-3-carboxamide?
The IUPAC name of 2,5-dibromo-N-[[2-(hydroxymethyl)cyclohexyl]methyl]thiophene-3-carboxamide (CID 114021315) is 2,5-dibromo-N-[[2-(hydroxymethyl)cyclohexyl]methyl]thiophene-3-carboxamide.
What is the SMILES notation for 2,5-dibromo-N-[[2-(hydroxymethyl)cyclohexyl]methyl]thiophene-3-carboxamide?
The canonical SMILES for 2,5-dibromo-N-[[2-(hydroxymethyl)cyclohexyl]methyl]thiophene-3-carboxamide is O=C(NCC1CCCCC1CO)c1cc(Br)sc1Br.
What is the InChIKey of 2,5-dibromo-N-[[2-(hydroxymethyl)cyclohexyl]methyl]thiophene-3-carboxamide?
The InChIKey is VLFZGMQCDZMQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2NO2S/c14-11-5-10(12(15)19-11)13(18)16-6-8-3-1-2-4-9(8)7-17/h5,8-9,17H,1-4,6-7H2,(H,16,18).
What are the key properties of 2,5-dibromo-N-[[2-(hydroxymethyl)cyclohexyl]methyl]thiophene-3-carboxamide?
2,5-dibromo-N-[[2-(hydroxymethyl)cyclohexyl]methyl]thiophene-3-carboxamide has a molecular weight of 411.16 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-[[2-(hydroxymethyl)cyclohexyl]methyl]thiophene-3-carboxamide is sourced from PubChem (CID 114021315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).