N-[(3,4-dimethoxyphenyl)methyl]-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide

C20H23N3O4S — CID 2120459

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
SMILESCCOc1ccc2nc(SCC(=O)NCc3ccc(OC)c(OC)c3)[nH]c2c1
InChIInChI=1S/C20H23N3O4S/c1-4-27-14-6-7-15-16(10-14)23-20(22-15)28-12-19(24)21-11-13-5-8-17(25-2)18(9-13)26-3/h5-10H,4,11-12H2,1-3H3,(H,21,24)(H,22,23)
InChIKeySJUZRIIBWJGURI-UHFFFAOYSA-N
MW401.49 g/mol
LogP3.39
Rot. Bonds9

About N-[(3,4-dimethoxyphenyl)methyl]-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide

N-[(3,4-dimethoxyphenyl)methyl]-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide (PubChem CID 2120459) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
PubChem CID2120459
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
SMILESCCOc1ccc2nc(SCC(=O)NCc3ccc(OC)c(OC)c3)[nH]c2c1
InChIInChI=1S/C20H23N3O4S/c1-4-27-14-6-7-15-16(10-14)23-20(22-15)28-12-19(24)21-11-13-5-8-17(25-2)18(9-13)26-3/h5-10H,4,11-12H2,1-3H3,(H,21,24)(H,22,23)
InChIKeySJUZRIIBWJGURI-UHFFFAOYSA-N
XLogP3.39
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide (CID 2120459) is N-[(3,4-dimethoxyphenyl)methyl]-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide is CCOc1ccc2nc(SCC(=O)NCc3ccc(OC)c(OC)c3)[nH]c2c1.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide?
The InChIKey is SJUZRIIBWJGURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-4-27-14-6-7-15-16(10-14)23-20(22-15)28-12-19(24)21-11-13-5-8-17(25-2)18(9-13)26-3/h5-10H,4,11-12H2,1-3H3,(H,21,24)(H,22,23).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide has a molecular weight of 401.49 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 2120459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).