methyl N-[4-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]phenyl]carbamate

C19H20N4O3S — CID 55806037

IUPACmethyl N-[4-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(NC(=O)Cn2c(CSC)nc3ccccc32)cc1
InChIInChI=1S/C19H20N4O3S/c1-26-19(25)21-14-9-7-13(8-10-14)20-18(24)11-23-16-6-4-3-5-15(16)22-17(23)12-27-2/h3-10H,11-12H2,1-2H3,(H,20,24)(H,21,25)
InChIKeyHEYXCIVKOBGHPJ-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.72
Rot. Bonds6

About methyl N-[4-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]phenyl]carbamate

methyl N-[4-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]phenyl]carbamate (PubChem CID 55806037) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is methyl N-[4-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]phenyl]carbamate
PubChem CID55806037
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Namemethyl N-[4-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(NC(=O)Cn2c(CSC)nc3ccccc32)cc1
InChIInChI=1S/C19H20N4O3S/c1-26-19(25)21-14-9-7-13(8-10-14)20-18(24)11-23-16-6-4-3-5-15(16)22-17(23)12-27-2/h3-10H,11-12H2,1-2H3,(H,20,24)(H,21,25)
InChIKeyHEYXCIVKOBGHPJ-UHFFFAOYSA-N
XLogP3.72
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-anilinophenyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 55457213
N,N-diethyl-4-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]benzamide
CID 17467311
2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 55532655
N-(3-bromophenyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 40723945
N-[3-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 55886959
N,N-dimethyl-3-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]benzamide
CID 33366215
N-(4-methoxyphenyl)-2-[2-[(4-methylphenyl)sulfanylmethyl]benzimidazol-1-yl]acetamide
CID 1486493
2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 47016427
2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-(2-propan-2-ylphenyl)acetamide
CID 24514121
2-methyl-2-[4-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]pyrazol-1-yl]propanoic acid
CID 120696565
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 26721864
methyl 2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]-2-phenylacetate
CID 60609912

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]phenyl]carbamate (CID 55806037) is methyl N-[4-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]phenyl]carbamate is COC(=O)Nc1ccc(NC(=O)Cn2c(CSC)nc3ccccc32)cc1.
What is the InChIKey of methyl N-[4-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]phenyl]carbamate?
The InChIKey is HEYXCIVKOBGHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-26-19(25)21-14-9-7-13(8-10-14)20-18(24)11-23-16-6-4-3-5-15(16)22-17(23)12-27-2/h3-10H,11-12H2,1-2H3,(H,20,24)(H,21,25).
What are the key properties of methyl N-[4-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]phenyl]carbamate?
methyl N-[4-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]phenyl]carbamate has a molecular weight of 384.46 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]phenyl]carbamate is sourced from PubChem (CID 55806037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).