3-(cyclohexylsulfanylmethyl)-N-[4-(dimethylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide

C25H28N2O3S — CID 26904913

IUPAC3-(cyclohexylsulfanylmethyl)-N-[4-(dimethylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide
SMILESCN(C)C(=O)c1ccc(NC(=O)c2oc3ccccc3c2CSC2CCCCC2)cc1
InChIInChI=1S/C25H28N2O3S/c1-27(2)25(29)17-12-14-18(15-13-17)26-24(28)23-21(16-31-19-8-4-3-5-9-19)20-10-6-7-11-22(20)30-23/h6-7,10-15,19H,3-5,8-9,16H2,1-2H3,(H,26,28)
InChIKeyWBWZPRQTKQDEFH-UHFFFAOYSA-N
MW436.58 g/mol
LogP5.95
Rot. Bonds6

About 3-(cyclohexylsulfanylmethyl)-N-[4-(dimethylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide

3-(cyclohexylsulfanylmethyl)-N-[4-(dimethylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide (PubChem CID 26904913) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is 3-(cyclohexylsulfanylmethyl)-N-[4-(dimethylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-(cyclohexylsulfanylmethyl)-N-[4-(dimethylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide
PubChem CID26904913
Molecular FormulaC25H28N2O3S
Molecular Weight436.58 g/mol
Exact Mass436.18
IUPAC Name3-(cyclohexylsulfanylmethyl)-N-[4-(dimethylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide
SMILESCN(C)C(=O)c1ccc(NC(=O)c2oc3ccccc3c2CSC2CCCCC2)cc1
InChIInChI=1S/C25H28N2O3S/c1-27(2)25(29)17-12-14-18(15-13-17)26-24(28)23-21(16-31-19-8-4-3-5-9-19)20-10-6-7-11-22(20)30-23/h6-7,10-15,19H,3-5,8-9,16H2,1-2H3,(H,26,28)
InChIKeyWBWZPRQTKQDEFH-UHFFFAOYSA-N
XLogP5.95
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.58
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylsulfanylmethyl)-N-[4-(dimethylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 3-(cyclohexylsulfanylmethyl)-N-[4-(dimethylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide (CID 26904913) is 3-(cyclohexylsulfanylmethyl)-N-[4-(dimethylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-(cyclohexylsulfanylmethyl)-N-[4-(dimethylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-(cyclohexylsulfanylmethyl)-N-[4-(dimethylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide is CN(C)C(=O)c1ccc(NC(=O)c2oc3ccccc3c2CSC2CCCCC2)cc1.
What is the InChIKey of 3-(cyclohexylsulfanylmethyl)-N-[4-(dimethylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide?
The InChIKey is WBWZPRQTKQDEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3S/c1-27(2)25(29)17-12-14-18(15-13-17)26-24(28)23-21(16-31-19-8-4-3-5-9-19)20-10-6-7-11-22(20)30-23/h6-7,10-15,19H,3-5,8-9,16H2,1-2H3,(H,26,28).
What are the key properties of 3-(cyclohexylsulfanylmethyl)-N-[4-(dimethylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide?
3-(cyclohexylsulfanylmethyl)-N-[4-(dimethylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide has a molecular weight of 436.58 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylsulfanylmethyl)-N-[4-(dimethylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 26904913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).