N-benzyl-2-[2-(2,3-dihydro-1-benzofuran-5-yl)benzimidazol-1-yl]-4-methylsulfanylbutanamide

C27H27N3O2S — CID 53382999

IUPACN-benzyl-2-[2-(2,3-dihydro-1-benzofuran-5-yl)benzimidazol-1-yl]-4-methylsulfanylbutanamide
SMILESCSCCC(C(=O)NCc1ccccc1)n1c(-c2ccc3c(c2)CCO3)nc2ccccc21
InChIInChI=1S/C27H27N3O2S/c1-33-16-14-24(27(31)28-18-19-7-3-2-4-8-19)30-23-10-6-5-9-22(23)29-26(30)21-11-12-25-20(17-21)13-15-32-25/h2-12,17,24H,13-16,18H2,1H3,(H,28,31)
InChIKeyQFSLTRRIDIEGLX-UHFFFAOYSA-N
MW457.60 g/mol
LogP5.25
Rot. Bonds8

About N-benzyl-2-[2-(2,3-dihydro-1-benzofuran-5-yl)benzimidazol-1-yl]-4-methylsulfanylbutanamide

N-benzyl-2-[2-(2,3-dihydro-1-benzofuran-5-yl)benzimidazol-1-yl]-4-methylsulfanylbutanamide (PubChem CID 53382999) has the molecular formula C27H27N3O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is N-benzyl-2-[2-(2,3-dihydro-1-benzofuran-5-yl)benzimidazol-1-yl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound NameN-benzyl-2-[2-(2,3-dihydro-1-benzofuran-5-yl)benzimidazol-1-yl]-4-methylsulfanylbutanamide
PubChem CID53382999
Molecular FormulaC27H27N3O2S
Molecular Weight457.60 g/mol
Exact Mass457.18
IUPAC NameN-benzyl-2-[2-(2,3-dihydro-1-benzofuran-5-yl)benzimidazol-1-yl]-4-methylsulfanylbutanamide
SMILESCSCCC(C(=O)NCc1ccccc1)n1c(-c2ccc3c(c2)CCO3)nc2ccccc21
InChIInChI=1S/C27H27N3O2S/c1-33-16-14-24(27(31)28-18-19-7-3-2-4-8-19)30-23-10-6-5-9-22(23)29-26(30)21-11-12-25-20(17-21)13-15-32-25/h2-12,17,24H,13-16,18H2,1H3,(H,28,31)
InChIKeyQFSLTRRIDIEGLX-UHFFFAOYSA-N
XLogP5.25
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[2-(2,3-dihydro-1-benzofuran-5-yl)benzimidazol-1-yl]-4-methylsulfanylbutanamide?
The IUPAC name of N-benzyl-2-[2-(2,3-dihydro-1-benzofuran-5-yl)benzimidazol-1-yl]-4-methylsulfanylbutanamide (CID 53382999) is N-benzyl-2-[2-(2,3-dihydro-1-benzofuran-5-yl)benzimidazol-1-yl]-4-methylsulfanylbutanamide.
What is the SMILES notation for N-benzyl-2-[2-(2,3-dihydro-1-benzofuran-5-yl)benzimidazol-1-yl]-4-methylsulfanylbutanamide?
The canonical SMILES for N-benzyl-2-[2-(2,3-dihydro-1-benzofuran-5-yl)benzimidazol-1-yl]-4-methylsulfanylbutanamide is CSCCC(C(=O)NCc1ccccc1)n1c(-c2ccc3c(c2)CCO3)nc2ccccc21.
What is the InChIKey of N-benzyl-2-[2-(2,3-dihydro-1-benzofuran-5-yl)benzimidazol-1-yl]-4-methylsulfanylbutanamide?
The InChIKey is QFSLTRRIDIEGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2S/c1-33-16-14-24(27(31)28-18-19-7-3-2-4-8-19)30-23-10-6-5-9-22(23)29-26(30)21-11-12-25-20(17-21)13-15-32-25/h2-12,17,24H,13-16,18H2,1H3,(H,28,31).
What are the key properties of N-benzyl-2-[2-(2,3-dihydro-1-benzofuran-5-yl)benzimidazol-1-yl]-4-methylsulfanylbutanamide?
N-benzyl-2-[2-(2,3-dihydro-1-benzofuran-5-yl)benzimidazol-1-yl]-4-methylsulfanylbutanamide has a molecular weight of 457.60 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[2-(2,3-dihydro-1-benzofuran-5-yl)benzimidazol-1-yl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 53382999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).