[(1R)-1-[3-(2-methylbenzimidazol-1-yl)propanoylamino]-2-thiophen-3-ylethyl]boronic acid

C17H20BN3O3S — CID 71616550

IUPAC[(1R)-1-[3-(2-methylbenzimidazol-1-yl)propanoylamino]-2-thiophen-3-ylethyl]boronic acid
SMILESCc1nc2ccccc2n1CCC(=O)N[C@@H](Cc1ccsc1)B(O)O
InChIInChI=1S/C17H20BN3O3S/c1-12-19-14-4-2-3-5-15(14)21(12)8-6-17(22)20-16(18(23)24)10-13-7-9-25-11-13/h2-5,7,9,11,16,23-24H,6,8,10H2,1H3,(H,20,22)/t16-/m0/s1
InChIKeyGRVRSCPIKIMHBR-INIZCTEOSA-N
MW357.24 g/mol
LogP1.54
Rot. Bonds7

About [(1R)-1-[3-(2-methylbenzimidazol-1-yl)propanoylamino]-2-thiophen-3-ylethyl]boronic acid

[(1R)-1-[3-(2-methylbenzimidazol-1-yl)propanoylamino]-2-thiophen-3-ylethyl]boronic acid (PubChem CID 71616550) has the molecular formula C17H20BN3O3S and a molecular weight of 357.24 g/mol. Its IUPAC name is [(1R)-1-[3-(2-methylbenzimidazol-1-yl)propanoylamino]-2-thiophen-3-ylethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[3-(2-methylbenzimidazol-1-yl)propanoylamino]-2-thiophen-3-ylethyl]boronic acid
PubChem CID71616550
Molecular FormulaC17H20BN3O3S
Molecular Weight357.24 g/mol
Exact Mass357.13
IUPAC Name[(1R)-1-[3-(2-methylbenzimidazol-1-yl)propanoylamino]-2-thiophen-3-ylethyl]boronic acid
SMILESCc1nc2ccccc2n1CCC(=O)N[C@@H](Cc1ccsc1)B(O)O
InChIInChI=1S/C17H20BN3O3S/c1-12-19-14-4-2-3-5-15(14)21(12)8-6-17(22)20-16(18(23)24)10-13-7-9-25-11-13/h2-5,7,9,11,16,23-24H,6,8,10H2,1H3,(H,20,22)/t16-/m0/s1
InChIKeyGRVRSCPIKIMHBR-INIZCTEOSA-N
XLogP1.54
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.24
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R)-1-[3-(2-methylbenzimidazol-1-yl)propanoylamino]-2-thiophen-3-ylethyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-methylbenzimidazol-1-yl)propanehydrazide
CID 4738084
3-(1-methylbenzimidazol-2-yl)-N-[1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethyl]propanamide
CID 110221863
2-(2-methylbenzimidazol-1-yl)-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 7755575
hydrazinyl 3-(2-methylbenzimidazol-1-yl)propanoate
CID 66337324
N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide
CID 38037944
3-phenyl-N-[1-[1-(2-phenylethyl)benzimidazol-2-yl]ethyl]propanamide
CID 16970469
N-[1-[2-(2-methylbenzimidazol-1-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 74618313
N-[(1-ethylbenzimidazol-2-yl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61221729
3-(2-methylbenzimidazol-1-yl)-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]propanamide
CID 131925245
3-(2-methylbenzimidazol-1-yl)-N-(1-methyl-4-phenylpyrazol-5-yl)propanamide
CID 157017533
2-(2-methylbenzimidazol-1-yl)acetic acid
CID 75530217
2-(2-methylbenzimidazol-1-yl)ethanol
CID 761926

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[3-(2-methylbenzimidazol-1-yl)propanoylamino]-2-thiophen-3-ylethyl]boronic acid?
The IUPAC name of [(1R)-1-[3-(2-methylbenzimidazol-1-yl)propanoylamino]-2-thiophen-3-ylethyl]boronic acid (CID 71616550) is [(1R)-1-[3-(2-methylbenzimidazol-1-yl)propanoylamino]-2-thiophen-3-ylethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[3-(2-methylbenzimidazol-1-yl)propanoylamino]-2-thiophen-3-ylethyl]boronic acid?
The canonical SMILES for [(1R)-1-[3-(2-methylbenzimidazol-1-yl)propanoylamino]-2-thiophen-3-ylethyl]boronic acid is Cc1nc2ccccc2n1CCC(=O)N[C@@H](Cc1ccsc1)B(O)O.
What is the InChIKey of [(1R)-1-[3-(2-methylbenzimidazol-1-yl)propanoylamino]-2-thiophen-3-ylethyl]boronic acid?
The InChIKey is GRVRSCPIKIMHBR-INIZCTEOSA-N. The full InChI is InChI=1S/C17H20BN3O3S/c1-12-19-14-4-2-3-5-15(14)21(12)8-6-17(22)20-16(18(23)24)10-13-7-9-25-11-13/h2-5,7,9,11,16,23-24H,6,8,10H2,1H3,(H,20,22)/t16-/m0/s1.
What are the key properties of [(1R)-1-[3-(2-methylbenzimidazol-1-yl)propanoylamino]-2-thiophen-3-ylethyl]boronic acid?
[(1R)-1-[3-(2-methylbenzimidazol-1-yl)propanoylamino]-2-thiophen-3-ylethyl]boronic acid has a molecular weight of 357.24 g/mol, XLogP of 1.54, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[3-(2-methylbenzimidazol-1-yl)propanoylamino]-2-thiophen-3-ylethyl]boronic acid is sourced from PubChem (CID 71616550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).