3-methyl-2-[(4-methylphenyl)methylsulfanyl]-N-(2-morpholin-4-ylethyl)benzimidazole-5-carboxamide

C23H28N4O2S — CID 22522490

IUPAC3-methyl-2-[(4-methylphenyl)methylsulfanyl]-N-(2-morpholin-4-ylethyl)benzimidazole-5-carboxamide
SMILESCc1ccc(CSc2nc3ccc(C(=O)NCCN4CCOCC4)cc3n2C)cc1
InChIInChI=1S/C23H28N4O2S/c1-17-3-5-18(6-4-17)16-30-23-25-20-8-7-19(15-21(20)26(23)2)22(28)24-9-10-27-11-13-29-14-12-27/h3-8,15H,9-14,16H2,1-2H3,(H,24,28)
InChIKeyWYPUKNBWERSGIR-UHFFFAOYSA-N
MW424.57 g/mol
LogP3.24
Rot. Bonds7

About 3-methyl-2-[(4-methylphenyl)methylsulfanyl]-N-(2-morpholin-4-ylethyl)benzimidazole-5-carboxamide

3-methyl-2-[(4-methylphenyl)methylsulfanyl]-N-(2-morpholin-4-ylethyl)benzimidazole-5-carboxamide (PubChem CID 22522490) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is 3-methyl-2-[(4-methylphenyl)methylsulfanyl]-N-(2-morpholin-4-ylethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name3-methyl-2-[(4-methylphenyl)methylsulfanyl]-N-(2-morpholin-4-ylethyl)benzimidazole-5-carboxamide
PubChem CID22522490
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC Name3-methyl-2-[(4-methylphenyl)methylsulfanyl]-N-(2-morpholin-4-ylethyl)benzimidazole-5-carboxamide
SMILESCc1ccc(CSc2nc3ccc(C(=O)NCCN4CCOCC4)cc3n2C)cc1
InChIInChI=1S/C23H28N4O2S/c1-17-3-5-18(6-4-17)16-30-23-25-20-8-7-19(15-21(20)26(23)2)22(28)24-9-10-27-11-13-29-14-12-27/h3-8,15H,9-14,16H2,1-2H3,(H,24,28)
InChIKeyWYPUKNBWERSGIR-UHFFFAOYSA-N
XLogP3.24
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(4-methylphenyl)methylsulfanyl]-N-(2-morpholin-4-ylethyl)benzimidazole-5-carboxamide?
The IUPAC name of 3-methyl-2-[(4-methylphenyl)methylsulfanyl]-N-(2-morpholin-4-ylethyl)benzimidazole-5-carboxamide (CID 22522490) is 3-methyl-2-[(4-methylphenyl)methylsulfanyl]-N-(2-morpholin-4-ylethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 3-methyl-2-[(4-methylphenyl)methylsulfanyl]-N-(2-morpholin-4-ylethyl)benzimidazole-5-carboxamide?
The canonical SMILES for 3-methyl-2-[(4-methylphenyl)methylsulfanyl]-N-(2-morpholin-4-ylethyl)benzimidazole-5-carboxamide is Cc1ccc(CSc2nc3ccc(C(=O)NCCN4CCOCC4)cc3n2C)cc1.
What is the InChIKey of 3-methyl-2-[(4-methylphenyl)methylsulfanyl]-N-(2-morpholin-4-ylethyl)benzimidazole-5-carboxamide?
The InChIKey is WYPUKNBWERSGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-17-3-5-18(6-4-17)16-30-23-25-20-8-7-19(15-21(20)26(23)2)22(28)24-9-10-27-11-13-29-14-12-27/h3-8,15H,9-14,16H2,1-2H3,(H,24,28).
What are the key properties of 3-methyl-2-[(4-methylphenyl)methylsulfanyl]-N-(2-morpholin-4-ylethyl)benzimidazole-5-carboxamide?
3-methyl-2-[(4-methylphenyl)methylsulfanyl]-N-(2-morpholin-4-ylethyl)benzimidazole-5-carboxamide has a molecular weight of 424.57 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(4-methylphenyl)methylsulfanyl]-N-(2-morpholin-4-ylethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 22522490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).