N-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carboxamide

C29H27N3O2S — CID 20930873

IUPACN-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carboxamide
SMILESCc1cccc(CSCc2ccc(C(=O)Nc3ccc(CCc4nc5ccccc5[nH]4)cc3)o2)c1
InChIInChI=1S/C29H27N3O2S/c1-20-5-4-6-22(17-20)18-35-19-24-14-15-27(34-24)29(33)30-23-12-9-21(10-13-23)11-16-28-31-25-7-2-3-8-26(25)32-28/h2-10,12-15,17H,11,16,18-19H2,1H3,(H,30,33)(H,31,32)
InChIKeyJKEDXUURMCTQGN-UHFFFAOYSA-N
MW481.62 g/mol
LogP6.94
Rot. Bonds9

About N-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carboxamide

N-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carboxamide (PubChem CID 20930873) has the molecular formula C29H27N3O2S and a molecular weight of 481.62 g/mol. Its IUPAC name is N-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carboxamide
PubChem CID20930873
Molecular FormulaC29H27N3O2S
Molecular Weight481.62 g/mol
Exact Mass481.18
IUPAC NameN-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carboxamide
SMILESCc1cccc(CSCc2ccc(C(=O)Nc3ccc(CCc4nc5ccccc5[nH]4)cc3)o2)c1
InChIInChI=1S/C29H27N3O2S/c1-20-5-4-6-22(17-20)18-35-19-24-14-15-27(34-24)29(33)30-23-12-9-21(10-13-23)11-16-28-31-25-7-2-3-8-26(25)32-28/h2-10,12-15,17H,11,16,18-19H2,1H3,(H,30,33)(H,31,32)
InChIKeyJKEDXUURMCTQGN-UHFFFAOYSA-N
XLogP6.94
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.62
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carbohydrazide
CID 63580705
N-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-fluoro-4-methylbenzamide
CID 46290614
N-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-2-(3-methoxyphenyl)acetamide
CID 46290554
N-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]-2-phenylacetamide
CID 46290758
N-[(4-methylphenyl)methyl]-5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carboxamide
CID 3432253
1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-[(3-methoxyphenyl)methyl]urea
CID 20972638
N-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]-2-oxochromene-3-carboxamide
CID 20930875
4-methyl-N-[2-(2-phenylethyl)-3H-benzimidazol-5-yl]benzamide
CID 46328967
N-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-(4-ethylphenyl)-1H-pyrazole-5-carboxamide
CID 20930867
N-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-5-(1-methylpyrazol-4-yl)-1,2-oxazole-3-carboxamide
CID 46969266
N-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-2-(4-fluorophenyl)acetamide
CID 46290552
ethyl 2-[4-[[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]carbamoylamino]phenyl]acetate
CID 46382279

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carboxamide?
The IUPAC name of N-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carboxamide (CID 20930873) is N-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carboxamide is Cc1cccc(CSCc2ccc(C(=O)Nc3ccc(CCc4nc5ccccc5[nH]4)cc3)o2)c1.
What is the InChIKey of N-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carboxamide?
The InChIKey is JKEDXUURMCTQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O2S/c1-20-5-4-6-22(17-20)18-35-19-24-14-15-27(34-24)29(33)30-23-12-9-21(10-13-23)11-16-28-31-25-7-2-3-8-26(25)32-28/h2-10,12-15,17H,11,16,18-19H2,1H3,(H,30,33)(H,31,32).
What are the key properties of N-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carboxamide?
N-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carboxamide has a molecular weight of 481.62 g/mol, XLogP of 6.94, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carboxamide is sourced from PubChem (CID 20930873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).