5-bromo-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]thiophene-2-carboxamide

C22H35BrN2O2S — CID 91050952

IUPAC5-bromo-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]thiophene-2-carboxamide
SMILESC=CCN(C)CCCCCCOC1CCC(N(C)C(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C22H35BrN2O2S/c1-4-15-24(2)16-7-5-6-8-17-27-19-11-9-18(10-12-19)25(3)22(26)20-13-14-21(23)28-20/h4,13-14,18-19H,1,5-12,15-17H2,2-3H3
InChIKeyQQLQRFKZUNWUKG-UHFFFAOYSA-N
MW471.51 g/mol
LogP5.59
Rot. Bonds12

About 5-bromo-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]thiophene-2-carboxamide

5-bromo-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]thiophene-2-carboxamide (PubChem CID 91050952) has the molecular formula C22H35BrN2O2S and a molecular weight of 471.51 g/mol. Its IUPAC name is 5-bromo-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]thiophene-2-carboxamide
PubChem CID91050952
Molecular FormulaC22H35BrN2O2S
Molecular Weight471.51 g/mol
Exact Mass470.16
IUPAC Name5-bromo-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]thiophene-2-carboxamide
SMILESC=CCN(C)CCCCCCOC1CCC(N(C)C(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C22H35BrN2O2S/c1-4-15-24(2)16-7-5-6-8-17-27-19-11-9-18(10-12-19)25(3)22(26)20-13-14-21(23)28-20/h4,13-14,18-19H,1,5-12,15-17H2,2-3H3
InChIKeyQQLQRFKZUNWUKG-UHFFFAOYSA-N
XLogP5.59
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.51
LogP ≤ 55.59
H-Bond Donors ≤ 50
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-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]thiophene-2-carboxamide (CID 91050952) is 5-bromo-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]thiophene-2-carboxamide is C=CCN(C)CCCCCCOC1CCC(N(C)C(=O)c2ccc(Br)s2)CC1.
What is the InChIKey of 5-bromo-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]thiophene-2-carboxamide?
The InChIKey is QQLQRFKZUNWUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35BrN2O2S/c1-4-15-24(2)16-7-5-6-8-17-27-19-11-9-18(10-12-19)25(3)22(26)20-13-14-21(23)28-20/h4,13-14,18-19H,1,5-12,15-17H2,2-3H3.
What are the key properties of 5-bromo-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]thiophene-2-carboxamide?
5-bromo-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]thiophene-2-carboxamide has a molecular weight of 471.51 g/mol, XLogP of 5.59, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]thiophene-2-carboxamide is sourced from PubChem (CID 91050952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).