5-[3-(benzimidazol-1-yl)propylamino]-5-oxo-3-thiophen-2-ylpentanoic acid

C19H21N3O3S — CID 91953280

IUPAC5-[3-(benzimidazol-1-yl)propylamino]-5-oxo-3-thiophen-2-ylpentanoic acid
SMILESO=C(O)CC(CC(=O)NCCCn1cnc2ccccc21)c1cccs1
InChIInChI=1S/C19H21N3O3S/c23-18(11-14(12-19(24)25)17-7-3-10-26-17)20-8-4-9-22-13-21-15-5-1-2-6-16(15)22/h1-3,5-7,10,13-14H,4,8-9,11-12H2,(H,20,23)(H,24,25)
InChIKeyIGPBSNXPPYFQHZ-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.25
Rot. Bonds9

About 5-[3-(benzimidazol-1-yl)propylamino]-5-oxo-3-thiophen-2-ylpentanoic acid

5-[3-(benzimidazol-1-yl)propylamino]-5-oxo-3-thiophen-2-ylpentanoic acid (PubChem CID 91953280) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 5-[3-(benzimidazol-1-yl)propylamino]-5-oxo-3-thiophen-2-ylpentanoic acid.

Molecular Properties

Compound Name5-[3-(benzimidazol-1-yl)propylamino]-5-oxo-3-thiophen-2-ylpentanoic acid
PubChem CID91953280
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name5-[3-(benzimidazol-1-yl)propylamino]-5-oxo-3-thiophen-2-ylpentanoic acid
SMILESO=C(O)CC(CC(=O)NCCCn1cnc2ccccc21)c1cccs1
InChIInChI=1S/C19H21N3O3S/c23-18(11-14(12-19(24)25)17-7-3-10-26-17)20-8-4-9-22-13-21-15-5-1-2-6-16(15)22/h1-3,5-7,10,13-14H,4,8-9,11-12H2,(H,20,23)(H,24,25)
InChIKeyIGPBSNXPPYFQHZ-UHFFFAOYSA-N
XLogP3.25
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.25
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

5-[3-(2-methylimidazol-1-yl)propylamino]-5-oxo-3-thiophen-2-ylpentanoic acid
CID 91953270
5-oxo-5-(3-pyrazol-1-ylpropylamino)-3-thiophen-2-ylpentanoic acid
CID 91953225
N-[1-[3-(benzimidazol-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 51222009
N-[3-(benzimidazol-1-yl)propyl]-4-chlorobutanamide
CID 63308679
4-amino-N-[3-(benzimidazol-1-yl)propyl]-3-methoxybutanamide;dihydrochloride
CID 120594808
N-[3-(benzimidazol-1-yl)propyl]-2-propan-2-yloxyacetamide
CID 47412640
N-[2-(benzimidazol-1-yl)ethyl]thiophene-2-carboxamide
CID 51091236
(E)-4-[3-(benzimidazol-1-yl)propylamino]-4-oxobut-2-enoic acid
CID 60940726
N-[3-(benzimidazol-1-yl)propyl]-2,2-dimethylpropanamide
CID 47127030
2-amino-N-[3-(benzimidazol-1-yl)propyl]-3-methylbutanamide
CID 61247629
N-[3-(benzimidazol-1-yl)propyl]-2-(4-iodopyrazol-1-yl)acetamide
CID 91956165
N-[3-(benzimidazol-1-yl)propyl]-2-(2-methoxyethylamino)acetamide;dihydrochloride
CID 119834602

Frequently Asked Questions

What is the IUPAC name of 5-[3-(benzimidazol-1-yl)propylamino]-5-oxo-3-thiophen-2-ylpentanoic acid?
The IUPAC name of 5-[3-(benzimidazol-1-yl)propylamino]-5-oxo-3-thiophen-2-ylpentanoic acid (CID 91953280) is 5-[3-(benzimidazol-1-yl)propylamino]-5-oxo-3-thiophen-2-ylpentanoic acid.
What is the SMILES notation for 5-[3-(benzimidazol-1-yl)propylamino]-5-oxo-3-thiophen-2-ylpentanoic acid?
The canonical SMILES for 5-[3-(benzimidazol-1-yl)propylamino]-5-oxo-3-thiophen-2-ylpentanoic acid is O=C(O)CC(CC(=O)NCCCn1cnc2ccccc21)c1cccs1.
What is the InChIKey of 5-[3-(benzimidazol-1-yl)propylamino]-5-oxo-3-thiophen-2-ylpentanoic acid?
The InChIKey is IGPBSNXPPYFQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c23-18(11-14(12-19(24)25)17-7-3-10-26-17)20-8-4-9-22-13-21-15-5-1-2-6-16(15)22/h1-3,5-7,10,13-14H,4,8-9,11-12H2,(H,20,23)(H,24,25).
What are the key properties of 5-[3-(benzimidazol-1-yl)propylamino]-5-oxo-3-thiophen-2-ylpentanoic acid?
5-[3-(benzimidazol-1-yl)propylamino]-5-oxo-3-thiophen-2-ylpentanoic acid has a molecular weight of 371.46 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(benzimidazol-1-yl)propylamino]-5-oxo-3-thiophen-2-ylpentanoic acid is sourced from PubChem (CID 91953280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).