N-benzyl-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-N-methylacetamide

C25H25N3O2S — CID 4541414

IUPACN-benzyl-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-N-methylacetamide
SMILESCCOc1ccc(-n2c(SCC(=O)N(C)Cc3ccccc3)nc3ccccc32)cc1
InChIInChI=1S/C25H25N3O2S/c1-3-30-21-15-13-20(14-16-21)28-23-12-8-7-11-22(23)26-25(28)31-18-24(29)27(2)17-19-9-5-4-6-10-19/h4-16H,3,17-18H2,1-2H3
InChIKeyOUODVTGXSJPUGS-UHFFFAOYSA-N
MW431.56 g/mol
LogP5.17
Rot. Bonds8

About N-benzyl-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-N-methylacetamide

N-benzyl-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-N-methylacetamide (PubChem CID 4541414) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is N-benzyl-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-N-methylacetamide
PubChem CID4541414
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC NameN-benzyl-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-N-methylacetamide
SMILESCCOc1ccc(-n2c(SCC(=O)N(C)Cc3ccccc3)nc3ccccc32)cc1
InChIInChI=1S/C25H25N3O2S/c1-3-30-21-15-13-20(14-16-21)28-23-12-8-7-11-22(23)26-25(28)31-18-24(29)27(2)17-19-9-5-4-6-10-19/h4-16H,3,17-18H2,1-2H3
InChIKeyOUODVTGXSJPUGS-UHFFFAOYSA-N
XLogP5.17
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.56
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-N-methylacetamide?
The IUPAC name of N-benzyl-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-N-methylacetamide (CID 4541414) is N-benzyl-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-N-methylacetamide?
The canonical SMILES for N-benzyl-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-N-methylacetamide is CCOc1ccc(-n2c(SCC(=O)N(C)Cc3ccccc3)nc3ccccc32)cc1.
What is the InChIKey of N-benzyl-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-N-methylacetamide?
The InChIKey is OUODVTGXSJPUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-3-30-21-15-13-20(14-16-21)28-23-12-8-7-11-22(23)26-25(28)31-18-24(29)27(2)17-19-9-5-4-6-10-19/h4-16H,3,17-18H2,1-2H3.
What are the key properties of N-benzyl-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-N-methylacetamide?
N-benzyl-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-N-methylacetamide has a molecular weight of 431.56 g/mol, XLogP of 5.17, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-N-methylacetamide is sourced from PubChem (CID 4541414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).