N-[3-(benzimidazol-1-yl)propyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide

C21H20FN5OS — CID 24643882

IUPACN-[3-(benzimidazol-1-yl)propyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
SMILESCSc1ncc(C(=O)NCCCn2cnc3ccccc32)n1-c1ccc(F)cc1
InChIInChI=1S/C21H20FN5OS/c1-29-21-24-13-19(27(21)16-9-7-15(22)8-10-16)20(28)23-11-4-12-26-14-25-17-5-2-3-6-18(17)26/h2-3,5-10,13-14H,4,11-12H2,1H3,(H,23,28)
InChIKeyBRBDGCRWQKMQTH-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.90
Rot. Bonds7

About N-[3-(benzimidazol-1-yl)propyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide

N-[3-(benzimidazol-1-yl)propyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide (PubChem CID 24643882) has the molecular formula C21H20FN5OS and a molecular weight of 409.49 g/mol. Its IUPAC name is N-[3-(benzimidazol-1-yl)propyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(benzimidazol-1-yl)propyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
PubChem CID24643882
Molecular FormulaC21H20FN5OS
Molecular Weight409.49 g/mol
Exact Mass409.14
IUPAC NameN-[3-(benzimidazol-1-yl)propyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
SMILESCSc1ncc(C(=O)NCCCn2cnc3ccccc32)n1-c1ccc(F)cc1
InChIInChI=1S/C21H20FN5OS/c1-29-21-24-13-19(27(21)16-9-7-15(22)8-10-16)20(28)23-11-4-12-26-14-25-17-5-2-3-6-18(17)26/h2-3,5-10,13-14H,4,11-12H2,1H3,(H,23,28)
InChIKeyBRBDGCRWQKMQTH-UHFFFAOYSA-N
XLogP3.90
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2-fluorobenzoyl)amino]ethyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
CID 55973799
N-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
CID 55693544
3-(4-fluorophenyl)-2-methylsulfanyl-N-[2-(pyrimidin-2-ylamino)ethyl]imidazole-4-carboxamide
CID 55647157
N-[3-(benzimidazol-1-yl)propyl]-2,6-difluorobenzamide
CID 86912487
N-[2-(benzimidazol-1-yl)ethyl]-2-(4-fluorophenyl)acetamide
CID 47929228
3-(4-fluorophenyl)-2-methylsulfanyl-N-[2-oxo-2-(propylamino)ethyl]imidazole-4-carboxamide
CID 24642187
3-[3-(benzimidazol-1-yl)propyl]-1-[(4-fluorophenyl)methyl]-1-methylurea
CID 51274415
N-[3-(benzimidazol-1-yl)propyl]-4-[(4-fluorophenyl)sulfamoyl]benzamide
CID 55407936
N-[3-(benzimidazol-1-yl)propyl]-2-[(4-fluorophenyl)sulfonylamino]benzamide
CID 17419797
N'-benzoyl-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbohydrazide
CID 30532232
N-[3-(benzimidazol-1-yl)propyl]-2-(2-fluorophenoxy)acetamide
CID 51214747
N-[3-(benzimidazol-1-yl)propyl]-2,2-dimethylpropanamide
CID 47127030

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzimidazol-1-yl)propyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide?
The IUPAC name of N-[3-(benzimidazol-1-yl)propyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide (CID 24643882) is N-[3-(benzimidazol-1-yl)propyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide.
What is the SMILES notation for N-[3-(benzimidazol-1-yl)propyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide?
The canonical SMILES for N-[3-(benzimidazol-1-yl)propyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide is CSc1ncc(C(=O)NCCCn2cnc3ccccc32)n1-c1ccc(F)cc1.
What is the InChIKey of N-[3-(benzimidazol-1-yl)propyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide?
The InChIKey is BRBDGCRWQKMQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5OS/c1-29-21-24-13-19(27(21)16-9-7-15(22)8-10-16)20(28)23-11-4-12-26-14-25-17-5-2-3-6-18(17)26/h2-3,5-10,13-14H,4,11-12H2,1H3,(H,23,28).
What are the key properties of N-[3-(benzimidazol-1-yl)propyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide?
N-[3-(benzimidazol-1-yl)propyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzimidazol-1-yl)propyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide is sourced from PubChem (CID 24643882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).