2-[2-[5-[benzyl(methyl)amino]-5-oxopentyl]sulfanylbenzimidazol-1-yl]acetic acid

C22H25N3O3S — CID 69319311

IUPAC2-[2-[5-[benzyl(methyl)amino]-5-oxopentyl]sulfanylbenzimidazol-1-yl]acetic acid
SMILESCN(Cc1ccccc1)C(=O)CCCCSc1nc2ccccc2n1CC(=O)O
InChIInChI=1S/C22H25N3O3S/c1-24(15-17-9-3-2-4-10-17)20(26)13-7-8-14-29-22-23-18-11-5-6-12-19(18)25(22)16-21(27)28/h2-6,9-12H,7-8,13-16H2,1H3,(H,27,28)
InChIKeyIZEYDVARCXCCFP-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.04
Rot. Bonds10

About 2-[2-[5-[benzyl(methyl)amino]-5-oxopentyl]sulfanylbenzimidazol-1-yl]acetic acid

2-[2-[5-[benzyl(methyl)amino]-5-oxopentyl]sulfanylbenzimidazol-1-yl]acetic acid (PubChem CID 69319311) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-[2-[5-[benzyl(methyl)amino]-5-oxopentyl]sulfanylbenzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[5-[benzyl(methyl)amino]-5-oxopentyl]sulfanylbenzimidazol-1-yl]acetic acid
PubChem CID69319311
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name2-[2-[5-[benzyl(methyl)amino]-5-oxopentyl]sulfanylbenzimidazol-1-yl]acetic acid
SMILESCN(Cc1ccccc1)C(=O)CCCCSc1nc2ccccc2n1CC(=O)O
InChIInChI=1S/C22H25N3O3S/c1-24(15-17-9-3-2-4-10-17)20(26)13-7-8-14-29-22-23-18-11-5-6-12-19(18)25(22)16-21(27)28/h2-6,9-12H,7-8,13-16H2,1H3,(H,27,28)
InChIKeyIZEYDVARCXCCFP-UHFFFAOYSA-N
XLogP4.04
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.04
H-Bond Donors ≤ 51
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-(benzylamino)propylsulfanyl]benzimidazol-1-yl]acetic acid
CID 69315494
2-[2-[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylsulfanyl]benzimidazol-1-yl]acetic acid
CID 69319278
2-(2-propylsulfanylbenzimidazol-1-yl)acetic acid
CID 2772432
2-[2-[3-(3,3-diphenylpropanoylamino)propylsulfanyl]benzimidazol-1-yl]acetic acid
CID 11583693
N-benzyl-N-methyl-2-(2-propan-2-ylbenzimidazol-1-yl)acetamide
CID 16996582
2-[2-[(3-bromophenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid
CID 70688381
N-benzyl-N-methyl-2-[1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]benzimidazol-2-yl]sulfanylacetamide
CID 46347392
2-[2-[3-[[cyclopropyl(phenyl)methyl]sulfonylamino]propylsulfanyl]benzimidazol-1-yl]acetic acid
CID 69464939
2-[2-(5-ethoxy-5-oxopentyl)sulfanyl-5-fluorobenzimidazol-1-yl]acetic acid
CID 11710112
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-ethyl-N-phenylacetamide
CID 46347454
N-benzyl-N-methyl-2-[2-[(4-phenylphenyl)methyl]benzimidazol-1-yl]acetamide
CID 16987485

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[benzyl(methyl)amino]-5-oxopentyl]sulfanylbenzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-[5-[benzyl(methyl)amino]-5-oxopentyl]sulfanylbenzimidazol-1-yl]acetic acid (CID 69319311) is 2-[2-[5-[benzyl(methyl)amino]-5-oxopentyl]sulfanylbenzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[5-[benzyl(methyl)amino]-5-oxopentyl]sulfanylbenzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[5-[benzyl(methyl)amino]-5-oxopentyl]sulfanylbenzimidazol-1-yl]acetic acid is CN(Cc1ccccc1)C(=O)CCCCSc1nc2ccccc2n1CC(=O)O.
What is the InChIKey of 2-[2-[5-[benzyl(methyl)amino]-5-oxopentyl]sulfanylbenzimidazol-1-yl]acetic acid?
The InChIKey is IZEYDVARCXCCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-24(15-17-9-3-2-4-10-17)20(26)13-7-8-14-29-22-23-18-11-5-6-12-19(18)25(22)16-21(27)28/h2-6,9-12H,7-8,13-16H2,1H3,(H,27,28).
What are the key properties of 2-[2-[5-[benzyl(methyl)amino]-5-oxopentyl]sulfanylbenzimidazol-1-yl]acetic acid?
2-[2-[5-[benzyl(methyl)amino]-5-oxopentyl]sulfanylbenzimidazol-1-yl]acetic acid has a molecular weight of 411.53 g/mol, XLogP of 4.04, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[benzyl(methyl)amino]-5-oxopentyl]sulfanylbenzimidazol-1-yl]acetic acid is sourced from PubChem (CID 69319311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).