N-[3-[1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]benzimidazol-2-yl]propyl]furan-2-carboxamide

C22H22N4O3S — CID 17031245

IUPACN-[3-[1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]benzimidazol-2-yl]propyl]furan-2-carboxamide
SMILESO=C(Cn1c(CCCNC(=O)c2ccco2)nc2ccccc21)NCc1cccs1
InChIInChI=1S/C22H22N4O3S/c27-21(24-14-16-6-5-13-30-16)15-26-18-8-2-1-7-17(18)25-20(26)10-3-11-23-22(28)19-9-4-12-29-19/h1-2,4-9,12-13H,3,10-11,14-15H2,(H,23,28)(H,24,27)
InChIKeyGGCNRHGLZHEYPY-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.37
Rot. Bonds9

About N-[3-[1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]benzimidazol-2-yl]propyl]furan-2-carboxamide

N-[3-[1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]benzimidazol-2-yl]propyl]furan-2-carboxamide (PubChem CID 17031245) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-[3-[1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]benzimidazol-2-yl]propyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]benzimidazol-2-yl]propyl]furan-2-carboxamide
PubChem CID17031245
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC NameN-[3-[1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]benzimidazol-2-yl]propyl]furan-2-carboxamide
SMILESO=C(Cn1c(CCCNC(=O)c2ccco2)nc2ccccc21)NCc1cccs1
InChIInChI=1S/C22H22N4O3S/c27-21(24-14-16-6-5-13-30-16)15-26-18-8-2-1-7-17(18)25-20(26)10-3-11-23-22(28)19-9-4-12-29-19/h1-2,4-9,12-13H,3,10-11,14-15H2,(H,23,28)(H,24,27)
InChIKeyGGCNRHGLZHEYPY-UHFFFAOYSA-N
XLogP3.37
TPSA89.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-phenylethyl)benzimidazol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 17031686
2-[2-[3-[(2-methoxyacetyl)amino]propyl]benzimidazol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 17031147
3-methyl-N-[3-[1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]benzimidazol-2-yl]propyl]benzamide
CID 17031539
methyl 2-[2-[3-(furan-2-carbonylamino)propyl]benzimidazol-1-yl]acetate
CID 16982030
2-chloro-N-[2-[1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]benzimidazol-2-yl]ethyl]benzamide
CID 17030755
N-[3-[1-[2-(cyclopentylamino)-2-oxoethyl]benzimidazol-2-yl]propyl]furan-2-carboxamide
CID 17031242
N-[5-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]pentyl]furan-2-carboxamide
CID 16994618
N-[3-[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]furan-2-carboxamide
CID 16982012
N-[3-(1-nonylbenzimidazol-2-yl)propyl]furan-2-carboxamide
CID 16981934
N-[[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]furan-2-carboxamide
CID 17029255
2-[2-(3-acetamidopropyl)benzimidazol-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 17030952
N-[5-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]pentyl]furan-2-carboxamide
CID 16994757

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]benzimidazol-2-yl]propyl]furan-2-carboxamide?
The IUPAC name of N-[3-[1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]benzimidazol-2-yl]propyl]furan-2-carboxamide (CID 17031245) is N-[3-[1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]benzimidazol-2-yl]propyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]benzimidazol-2-yl]propyl]furan-2-carboxamide?
The canonical SMILES for N-[3-[1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]benzimidazol-2-yl]propyl]furan-2-carboxamide is O=C(Cn1c(CCCNC(=O)c2ccco2)nc2ccccc21)NCc1cccs1.
What is the InChIKey of N-[3-[1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]benzimidazol-2-yl]propyl]furan-2-carboxamide?
The InChIKey is GGCNRHGLZHEYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c27-21(24-14-16-6-5-13-30-16)15-26-18-8-2-1-7-17(18)25-20(26)10-3-11-23-22(28)19-9-4-12-29-19/h1-2,4-9,12-13H,3,10-11,14-15H2,(H,23,28)(H,24,27).
What are the key properties of N-[3-[1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]benzimidazol-2-yl]propyl]furan-2-carboxamide?
N-[3-[1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]benzimidazol-2-yl]propyl]furan-2-carboxamide has a molecular weight of 422.51 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]benzimidazol-2-yl]propyl]furan-2-carboxamide is sourced from PubChem (CID 17031245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).