5-bromo-N-[[4-[6-(but-3-enylamino)hexoxy]cyclohexyl]methyl]thiophene-2-carboxamide

C22H35BrN2O2S — CID 141050308

IUPAC5-bromo-N-[[4-[6-(but-3-enylamino)hexoxy]cyclohexyl]methyl]thiophene-2-carboxamide
SMILESC=CCCNCCCCCCOC1CCC(CNC(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C22H35BrN2O2S/c1-2-3-14-24-15-6-4-5-7-16-27-19-10-8-18(9-11-19)17-25-22(26)20-12-13-21(23)28-20/h2,12-13,18-19,24H,1,3-11,14-17H2,(H,25,26)
InChIKeyHQBJLJVOLBNESE-UHFFFAOYSA-N
MW471.51 g/mol
LogP5.54
Rot. Bonds14

About 5-bromo-N-[[4-[6-(but-3-enylamino)hexoxy]cyclohexyl]methyl]thiophene-2-carboxamide

5-bromo-N-[[4-[6-(but-3-enylamino)hexoxy]cyclohexyl]methyl]thiophene-2-carboxamide (PubChem CID 141050308) has the molecular formula C22H35BrN2O2S and a molecular weight of 471.51 g/mol. Its IUPAC name is 5-bromo-N-[[4-[6-(but-3-enylamino)hexoxy]cyclohexyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[[4-[6-(but-3-enylamino)hexoxy]cyclohexyl]methyl]thiophene-2-carboxamide
PubChem CID141050308
Molecular FormulaC22H35BrN2O2S
Molecular Weight471.51 g/mol
Exact Mass470.16
IUPAC Name5-bromo-N-[[4-[6-(but-3-enylamino)hexoxy]cyclohexyl]methyl]thiophene-2-carboxamide
SMILESC=CCCNCCCCCCOC1CCC(CNC(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C22H35BrN2O2S/c1-2-3-14-24-15-6-4-5-7-16-27-19-10-8-18(9-11-19)17-25-22(26)20-12-13-21(23)28-20/h2,12-13,18-19,24H,1,3-11,14-17H2,(H,25,26)
InChIKeyHQBJLJVOLBNESE-UHFFFAOYSA-N
XLogP5.54
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.51
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[4-[6-(but-3-enylamino)hexoxy]cyclohexyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[[4-[6-(but-3-enylamino)hexoxy]cyclohexyl]methyl]thiophene-2-carboxamide (CID 141050308) is 5-bromo-N-[[4-[6-(but-3-enylamino)hexoxy]cyclohexyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[[4-[6-(but-3-enylamino)hexoxy]cyclohexyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[[4-[6-(but-3-enylamino)hexoxy]cyclohexyl]methyl]thiophene-2-carboxamide is C=CCCNCCCCCCOC1CCC(CNC(=O)c2ccc(Br)s2)CC1.
What is the InChIKey of 5-bromo-N-[[4-[6-(but-3-enylamino)hexoxy]cyclohexyl]methyl]thiophene-2-carboxamide?
The InChIKey is HQBJLJVOLBNESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35BrN2O2S/c1-2-3-14-24-15-6-4-5-7-16-27-19-10-8-18(9-11-19)17-25-22(26)20-12-13-21(23)28-20/h2,12-13,18-19,24H,1,3-11,14-17H2,(H,25,26).
What are the key properties of 5-bromo-N-[[4-[6-(but-3-enylamino)hexoxy]cyclohexyl]methyl]thiophene-2-carboxamide?
5-bromo-N-[[4-[6-(but-3-enylamino)hexoxy]cyclohexyl]methyl]thiophene-2-carboxamide has a molecular weight of 471.51 g/mol, XLogP of 5.54, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[4-[6-(but-3-enylamino)hexoxy]cyclohexyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 141050308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).