N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide

C26H24N4O2S — CID 55900491

IUPACN-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
SMILESCSCc1nc2ccccc2n1CC(=O)Nc1ccccc1COc1ccc(CC#N)cc1
InChIInChI=1S/C26H24N4O2S/c1-33-18-25-28-23-8-4-5-9-24(23)30(25)16-26(31)29-22-7-3-2-6-20(22)17-32-21-12-10-19(11-13-21)14-15-27/h2-13H,14,16-18H2,1H3,(H,29,31)
InChIKeyRTOSPXBMZVSTPH-UHFFFAOYSA-N
MW456.57 g/mol
LogP5.18
Rot. Bonds9

About N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide

N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide (PubChem CID 55900491) has the molecular formula C26H24N4O2S and a molecular weight of 456.57 g/mol. Its IUPAC name is N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
PubChem CID55900491
Molecular FormulaC26H24N4O2S
Molecular Weight456.57 g/mol
Exact Mass456.16
IUPAC NameN-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
SMILESCSCc1nc2ccccc2n1CC(=O)Nc1ccccc1COc1ccc(CC#N)cc1
InChIInChI=1S/C26H24N4O2S/c1-33-18-25-28-23-8-4-5-9-24(23)30(25)16-26(31)29-22-7-3-2-6-20(22)17-32-21-12-10-19(11-13-21)14-15-27/h2-13H,14,16-18H2,1H3,(H,29,31)
InChIKeyRTOSPXBMZVSTPH-UHFFFAOYSA-N
XLogP5.18
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.57
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetamide
CID 55899981
2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-(2-propan-2-ylphenyl)acetamide
CID 24514121
2-(2-ethylbenzimidazol-1-yl)-N-(2-ethylphenyl)acetamide
CID 4789521
methyl N-[4-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]phenyl]carbamate
CID 55806037
N-(5-chloro-2-pyridinyl)-2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]benzamide
CID 52867431
N-(2-chloro-4-methylphenyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 18097747
N-(4-anilinophenyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 55457213
2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-(2-morpholin-4-ylphenyl)acetamide
CID 51254645
2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]acetamide
CID 55717842
N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-4-(4-ethoxyphenyl)-4-oxobutanamide
CID 55981754
N-(2-methyl-5-nitrophenyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 37347553
N-[(2-fluorophenyl)methyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 18097813

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide?
The IUPAC name of N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide (CID 55900491) is N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide.
What is the SMILES notation for N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide?
The canonical SMILES for N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide is CSCc1nc2ccccc2n1CC(=O)Nc1ccccc1COc1ccc(CC#N)cc1.
What is the InChIKey of N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide?
The InChIKey is RTOSPXBMZVSTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2S/c1-33-18-25-28-23-8-4-5-9-24(23)30(25)16-26(31)29-22-7-3-2-6-20(22)17-32-21-12-10-19(11-13-21)14-15-27/h2-13H,14,16-18H2,1H3,(H,29,31).
What are the key properties of N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide?
N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide has a molecular weight of 456.57 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide is sourced from PubChem (CID 55900491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).