2-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetamide

C18H19N3O2S — CID 720871

IUPAC2-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetamide
SMILESCc1cccc(OCCn2c(SCC(N)=O)nc3ccccc32)c1
InChIInChI=1S/C18H19N3O2S/c1-13-5-4-6-14(11-13)23-10-9-21-16-8-3-2-7-15(16)20-18(21)24-12-17(19)22/h2-8,11H,9-10,12H2,1H3,(H2,19,22)
InChIKeyIWLHCGICRIXLEC-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.00
Rot. Bonds7

About 2-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetamide

2-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetamide (PubChem CID 720871) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 2-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound Name2-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetamide
PubChem CID720871
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name2-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetamide
SMILESCc1cccc(OCCn2c(SCC(N)=O)nc3ccccc32)c1
InChIInChI=1S/C18H19N3O2S/c1-13-5-4-6-14(11-13)23-10-9-21-16-8-3-2-7-15(16)20-18(21)24-12-17(19)22/h2-8,11H,9-10,12H2,1H3,(H2,19,22)
InChIKeyIWLHCGICRIXLEC-UHFFFAOYSA-N
XLogP3.00
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Etodesnitazene
CID 149797386
N-[2-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide
CID 3159995
(2-{[2-(2,6-dimethylphenoxy)ethyl]sulfanyl}-1H-benzimidazol-1-yl)acetic acid
CID 2849295
N-(2-((2-(dimethylamino)ethyl)(methyl)amino)-1-methyl-1H-benzo[d]imidazol-6-yl)-2-(4-(trifluoromethyl)phenoxy)acetamide
CID 16665072
2-(2-((2-(2-Fluorophenoxy)ethyl)thio)-1H-benzo[d]imidazol-1-yl)acetic acid
CID 2772712
N-(4-ethoxybenzyl)-1-methyl-1H-benzimidazol-2-amine
CID 1090103
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
1-[2-(4-Methoxy-phenoxy)-ethyl]-1H-benzoimidazol-2-ylamine
CID 780983
2-Methyl-1-[2-(4-methylphenoxy)ethyl]benzimidazole
CID 790960
3-(2-{[2-(3,4-dimethylphenoxy)ethyl]sulfanyl}-1H-benzimidazol-1-yl)propanoic acid
CID 2857161
[2-(2-p-Tolyloxy-ethylsulfanyl)-benzoimidazol-1-yl]-acetic acid
CID 2772706

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetamide?
The IUPAC name of 2-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetamide (CID 720871) is 2-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for 2-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetamide?
The canonical SMILES for 2-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetamide is Cc1cccc(OCCn2c(SCC(N)=O)nc3ccccc32)c1.
What is the InChIKey of 2-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetamide?
The InChIKey is IWLHCGICRIXLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-13-5-4-6-14(11-13)23-10-9-21-16-8-3-2-7-15(16)20-18(21)24-12-17(19)22/h2-8,11H,9-10,12H2,1H3,(H2,19,22).
What are the key properties of 2-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetamide?
2-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetamide has a molecular weight of 341.44 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 720871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).