2-[2-[3-(benzylamino)propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid

C19H23N3O2S — CID 69468097

IUPAC2-[2-[3-(benzylamino)propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid
SMILESO=C(O)CC1(SCCCNCc2ccccc2)Nc2ccccc2N1
InChIInChI=1S/C19H23N3O2S/c23-18(24)13-19(21-16-9-4-5-10-17(16)22-19)25-12-6-11-20-14-15-7-2-1-3-8-15/h1-5,7-10,20-22H,6,11-14H2,(H,23,24)
InChIKeyLIYKKHSYNQNVPE-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.57
Rot. Bonds9

About 2-[2-[3-(benzylamino)propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid

2-[2-[3-(benzylamino)propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid (PubChem CID 69468097) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is 2-[2-[3-(benzylamino)propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-(benzylamino)propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid
PubChem CID69468097
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name2-[2-[3-(benzylamino)propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid
SMILESO=C(O)CC1(SCCCNCc2ccccc2)Nc2ccccc2N1
InChIInChI=1S/C19H23N3O2S/c23-18(24)13-19(21-16-9-4-5-10-17(16)22-19)25-12-6-11-20-14-15-7-2-1-3-8-15/h1-5,7-10,20-22H,6,11-14H2,(H,23,24)
InChIKeyLIYKKHSYNQNVPE-UHFFFAOYSA-N
XLogP3.57
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[5-Fluoro-2-(2-oxo-3-phenyl-1-pyrrolidin-3-ylpropyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid
CID 69466957
2-[5-Fluoro-2-(2-oxo-1-pyrrolidin-3-ylpentyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid
CID 69467048
2-[5-Fluoro-2-(2-oxo-1-piperidin-3-ylpentyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid
CID 69467782
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
CID 16611484
3-(3-ethyl-2-oxobenzimidazol-1-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]propanamide
CID 18116563
2-(3-ethyl-2-oxobenzimidazol-1-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide
CID 18121496
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
CID 51318837
N-(2-methylphenyl)-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]acetamide
CID 2079361
Ethyl 3-(2-benzyl-2,3-dihydrobenzimidazol-1-yl)-3-hydroxypropanoate
CID 56976100
Ethyl 3-hydroxy-3-(2-phenyl-2,3-dihydrobenzimidazol-1-yl)propanoate
CID 57218693
(2S,4S)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 67713201
(2R,4R)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 67713431

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(benzylamino)propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid?
The IUPAC name of 2-[2-[3-(benzylamino)propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid (CID 69468097) is 2-[2-[3-(benzylamino)propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid.
What is the SMILES notation for 2-[2-[3-(benzylamino)propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid?
The canonical SMILES for 2-[2-[3-(benzylamino)propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid is O=C(O)CC1(SCCCNCc2ccccc2)Nc2ccccc2N1.
What is the InChIKey of 2-[2-[3-(benzylamino)propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid?
The InChIKey is LIYKKHSYNQNVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c23-18(24)13-19(21-16-9-4-5-10-17(16)22-19)25-12-6-11-20-14-15-7-2-1-3-8-15/h1-5,7-10,20-22H,6,11-14H2,(H,23,24).
What are the key properties of 2-[2-[3-(benzylamino)propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid?
2-[2-[3-(benzylamino)propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid has a molecular weight of 357.48 g/mol, XLogP of 3.57, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(benzylamino)propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid is sourced from PubChem (CID 69468097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).