N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]hexanamide

C17H25N3OS — CID 46603847

IUPACN-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]hexanamide
SMILESCCCCCC(=O)NC(CCSC)c1nc2ccccc2[nH]1
InChIInChI=1S/C17H25N3OS/c1-3-4-5-10-16(21)18-15(11-12-22-2)17-19-13-8-6-7-9-14(13)20-17/h6-9,15H,3-5,10-12H2,1-2H3,(H,18,21)(H,19,20)
InChIKeySIQCZUZBBFYZKV-UHFFFAOYSA-N
MW319.47 g/mol
LogP4.05
Rot. Bonds9

About N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]hexanamide

N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]hexanamide (PubChem CID 46603847) has the molecular formula C17H25N3OS and a molecular weight of 319.47 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]hexanamide.

Molecular Properties

Compound NameN-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]hexanamide
PubChem CID46603847
Molecular FormulaC17H25N3OS
Molecular Weight319.47 g/mol
Exact Mass319.17
IUPAC NameN-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]hexanamide
SMILESCCCCCC(=O)NC(CCSC)c1nc2ccccc2[nH]1
InChIInChI=1S/C17H25N3OS/c1-3-4-5-10-16(21)18-15(11-12-22-2)17-19-13-8-6-7-9-14(13)20-17/h6-9,15H,3-5,10-12H2,1-2H3,(H,18,21)(H,19,20)
InChIKeySIQCZUZBBFYZKV-UHFFFAOYSA-N
XLogP4.05
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(methylamino)butanamide;dihydrochloride
CID 119855271
2-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]acetamide
CID 119855298
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(2-ethoxyphenoxy)butanamide
CID 42908100
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(2,5-dimethylpyrrol-1-yl)butanamide
CID 110204544
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-phenylacetamide
CID 2114874
3-acetamido-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]propanamide
CID 4878970
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(1H-indol-3-yl)butanamide
CID 8001336
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5-(dithiolan-3-yl)pentanamide
CID 75490995
(3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-phenylbutanamide
CID 2530693
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-ethoxyphenoxy)acetamide
CID 2673869
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanamide
CID 34038465
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanamide
CID 27260273

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]hexanamide?
The IUPAC name of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]hexanamide (CID 46603847) is N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]hexanamide.
What is the SMILES notation for N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]hexanamide?
The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]hexanamide is CCCCCC(=O)NC(CCSC)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]hexanamide?
The InChIKey is SIQCZUZBBFYZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3OS/c1-3-4-5-10-16(21)18-15(11-12-22-2)17-19-13-8-6-7-9-14(13)20-17/h6-9,15H,3-5,10-12H2,1-2H3,(H,18,21)(H,19,20).
What are the key properties of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]hexanamide?
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]hexanamide has a molecular weight of 319.47 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]hexanamide is sourced from PubChem (CID 46603847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).