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

C19H21N3O2S — CID 69315494

IUPAC2-[2-[3-(benzylamino)propylsulfanyl]benzimidazol-1-yl]acetic acid
SMILESO=C(O)Cn1c(SCCCNCc2ccccc2)nc2ccccc21
InChIInChI=1S/C19H21N3O2S/c23-18(24)14-22-17-10-5-4-9-16(17)21-19(22)25-12-6-11-20-13-15-7-2-1-3-8-15/h1-5,7-10,20H,6,11-14H2,(H,23,24)
InChIKeyBNBUJHODZQNSSI-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.39
Rot. Bonds9

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

2-[2-[3-(benzylamino)propylsulfanyl]benzimidazol-1-yl]acetic acid (PubChem CID 69315494) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 2-[2-[3-(benzylamino)propylsulfanyl]benzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-(benzylamino)propylsulfanyl]benzimidazol-1-yl]acetic acid
PubChem CID69315494
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name2-[2-[3-(benzylamino)propylsulfanyl]benzimidazol-1-yl]acetic acid
SMILESO=C(O)Cn1c(SCCCNCc2ccccc2)nc2ccccc21
InChIInChI=1S/C19H21N3O2S/c23-18(24)14-22-17-10-5-4-9-16(17)21-19(22)25-12-6-11-20-13-15-7-2-1-3-8-15/h1-5,7-10,20H,6,11-14H2,(H,23,24)
InChIKeyBNBUJHODZQNSSI-UHFFFAOYSA-N
XLogP3.39
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.39
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

2-(2-butylsulfanylbenzimidazol-1-yl)acetic acid
CID 2772433
2-[2-[3-(3,3-diphenylpropanoylamino)propylsulfanyl]benzimidazol-1-yl]acetic acid
CID 11583693
2-(2-propylsulfanylbenzimidazol-1-yl)acetic acid
CID 2772432
2-[2-[5-[benzyl(methyl)amino]-5-oxopentyl]sulfanylbenzimidazol-1-yl]acetic acid
CID 69319311
2-[2-[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylsulfanyl]benzimidazol-1-yl]acetic acid
CID 69319278
2-[2-[3-[[cyclopropyl(phenyl)methyl]sulfonylamino]propylsulfanyl]benzimidazol-1-yl]acetic acid
CID 69464939
2-[2-[(3-bromophenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid
CID 70688381
2-[1-[2-(methylamino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetic acid
CID 43310650
tert-butyl 2-[2-[3-(furan-2-carbonylamino)propylsulfanyl]benzimidazol-1-yl]acetate
CID 91553576
N-benzyl-4-(2-ethylbenzimidazol-1-yl)butan-1-amine
CID 134815891
4-[[[2-[2-[2-[(4-carboxyphenyl)methylamino]-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetyl]amino]methyl]benzoic acid
CID 4280142
2-[2-(2-anilino-2-oxoethyl)sulfanylbenzimidazol-1-yl]-N-phenylacetamide
CID 21177802

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(benzylamino)propylsulfanyl]benzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-[3-(benzylamino)propylsulfanyl]benzimidazol-1-yl]acetic acid (CID 69315494) is 2-[2-[3-(benzylamino)propylsulfanyl]benzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[3-(benzylamino)propylsulfanyl]benzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[3-(benzylamino)propylsulfanyl]benzimidazol-1-yl]acetic acid is O=C(O)Cn1c(SCCCNCc2ccccc2)nc2ccccc21.
What is the InChIKey of 2-[2-[3-(benzylamino)propylsulfanyl]benzimidazol-1-yl]acetic acid?
The InChIKey is BNBUJHODZQNSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c23-18(24)14-22-17-10-5-4-9-16(17)21-19(22)25-12-6-11-20-13-15-7-2-1-3-8-15/h1-5,7-10,20H,6,11-14H2,(H,23,24).
What are the key properties of 2-[2-[3-(benzylamino)propylsulfanyl]benzimidazol-1-yl]acetic acid?
2-[2-[3-(benzylamino)propylsulfanyl]benzimidazol-1-yl]acetic acid has a molecular weight of 355.46 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(benzylamino)propylsulfanyl]benzimidazol-1-yl]acetic acid is sourced from PubChem (CID 69315494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).