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

C19H21N3O3S — CID 2389520

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
SMILESCOc1ccc(CNC(=O)CSc2nc3ccc(C)cc3[nH]2)cc1OC
InChIInChI=1S/C19H21N3O3S/c1-12-4-6-14-15(8-12)22-19(21-14)26-11-18(23)20-10-13-5-7-16(24-2)17(9-13)25-3/h4-9H,10-11H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyUHQLAOGTANXWCA-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.30
Rot. Bonds7

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

N-[(3,4-dimethoxyphenyl)methyl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide (PubChem CID 2389520) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
PubChem CID2389520
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
SMILESCOc1ccc(CNC(=O)CSc2nc3ccc(C)cc3[nH]2)cc1OC
InChIInChI=1S/C19H21N3O3S/c1-12-4-6-14-15(8-12)22-19(21-14)26-11-18(23)20-10-13-5-7-16(24-2)17(9-13)25-3/h4-9H,10-11H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyUHQLAOGTANXWCA-UHFFFAOYSA-N
XLogP3.30
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3,4-dimethoxyphenyl)methyl]-1H-1,3-benzodiazole
CID 393989
2-(1-acetylbenzimidazol-2-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 1273164
N-benzyl-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 1387415
N-(3,4-dimethoxybenzyl)-1-ethyl-1H-benzimidazol-2-amine
CID 937788
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 1399896
2-(1H-benzimidazol-2-ylsulfanyl)-N'-[(1E)-1-(4-hydroxy-3-methoxyphenyl)ethylidene]acetohydrazide
CID 135642403
2-[(5-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methoxybenzyl)acetamide
CID 1348333
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 1400028
3-(1H-benzimidazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 16195313
N-(1H-benzimidazol-2-ylmethyl)-3,4-dimethoxybenzamide
CID 751094
2-(1H-benzimidazol-2-ylsulfanyl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 1505274
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
CID 5344463

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide (CID 2389520) is N-[(3,4-dimethoxyphenyl)methyl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide is COc1ccc(CNC(=O)CSc2nc3ccc(C)cc3[nH]2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide?
The InChIKey is UHQLAOGTANXWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-12-4-6-14-15(8-12)22-19(21-14)26-11-18(23)20-10-13-5-7-16(24-2)17(9-13)25-3/h4-9H,10-11H2,1-3H3,(H,20,23)(H,21,22).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide has a molecular weight of 371.46 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 2389520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).