6-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]hexanoic acid

C17H23N3O3S — CID 119219760

IUPAC6-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]hexanoic acid
SMILESCSCc1nc2ccccc2n1CC(=O)NCCCCCC(=O)O
InChIInChI=1S/C17H23N3O3S/c1-24-12-15-19-13-7-4-5-8-14(13)20(15)11-16(21)18-10-6-2-3-9-17(22)23/h4-5,7-8H,2-3,6,9-12H2,1H3,(H,18,21)(H,22,23)
InChIKeyZHGOHYXPTADLJA-UHFFFAOYSA-N
MW349.46 g/mol
LogP2.66
Rot. Bonds10

About 6-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]hexanoic acid

6-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]hexanoic acid (PubChem CID 119219760) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is 6-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]hexanoic acid
PubChem CID119219760
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name6-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]hexanoic acid
SMILESCSCc1nc2ccccc2n1CC(=O)NCCCCCC(=O)O
InChIInChI=1S/C17H23N3O3S/c1-24-12-15-19-13-7-4-5-8-14(13)20(15)11-16(21)18-10-6-2-3-9-17(22)23/h4-5,7-8H,2-3,6,9-12H2,1H3,(H,18,21)(H,22,23)
InChIKeyZHGOHYXPTADLJA-UHFFFAOYSA-N
XLogP2.66
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]propanoic acid
CID 119140155
N-(3-ethoxypropyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 51253387
N-(3-aminobutyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 119495678
2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)acetamide
CID 51254966
3-[methyl-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]propanoic acid
CID 119232506
N-(2-amino-2-phenylethyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 119527782
N-[(2-fluorophenyl)methyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 18097813
N-(4-anilinophenyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 55457213
N-(3-methyl-1-phenylbutyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 55439114
methyl N-[4-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]phenyl]carbamate
CID 55806037
1-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]cycloheptane-1-carboxylic acid
CID 120538713
N-[(2,4-dichlorophenyl)methyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 9403656

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]hexanoic acid?
The IUPAC name of 6-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]hexanoic acid (CID 119219760) is 6-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]hexanoic acid?
The canonical SMILES for 6-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]hexanoic acid is CSCc1nc2ccccc2n1CC(=O)NCCCCCC(=O)O.
What is the InChIKey of 6-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]hexanoic acid?
The InChIKey is ZHGOHYXPTADLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-24-12-15-19-13-7-4-5-8-14(13)20(15)11-16(21)18-10-6-2-3-9-17(22)23/h4-5,7-8H,2-3,6,9-12H2,1H3,(H,18,21)(H,22,23).
What are the key properties of 6-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]hexanoic acid?
6-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]hexanoic acid has a molecular weight of 349.46 g/mol, XLogP of 2.66, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]hexanoic acid is sourced from PubChem (CID 119219760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).