[(2S)-5-azaniumyl-1-[[5-(4-fluorophenyl)-1-methylbenzimidazole-2-carbonyl]amino]pentan-2-yl]azanium

C20H26FN5O+2 — CID 153489419

IUPAC[(2S)-5-azaniumyl-1-[[5-(4-fluorophenyl)-1-methylbenzimidazole-2-carbonyl]amino]pentan-2-yl]azanium
SMILESCn1c(C(=O)NC[C@@H]([NH3+])CCC[NH3+])nc2cc(-c3ccc(F)cc3)ccc21
InChIInChI=1S/C20H24FN5O/c1-26-18-9-6-14(13-4-7-15(21)8-5-13)11-17(18)25-19(26)20(27)24-12-16(23)3-2-10-22/h4-9,11,16H,2-3,10,12,22-23H2,1H3,(H,24,27)/p+2/t16-/m0/s1
InChIKeyJKJATFZATTZKQX-INIZCTEOSA-P
MW371.46 g/mol
LogP0.74
Rot. Bonds7

About [(2S)-5-azaniumyl-1-[[5-(4-fluorophenyl)-1-methylbenzimidazole-2-carbonyl]amino]pentan-2-yl]azanium

[(2S)-5-azaniumyl-1-[[5-(4-fluorophenyl)-1-methylbenzimidazole-2-carbonyl]amino]pentan-2-yl]azanium (PubChem CID 153489419) has the molecular formula C20H26FN5O+2 and a molecular weight of 371.46 g/mol. Its IUPAC name is [(2S)-5-azaniumyl-1-[[5-(4-fluorophenyl)-1-methylbenzimidazole-2-carbonyl]amino]pentan-2-yl]azanium.

Molecular Properties

Compound Name[(2S)-5-azaniumyl-1-[[5-(4-fluorophenyl)-1-methylbenzimidazole-2-carbonyl]amino]pentan-2-yl]azanium
PubChem CID153489419
Molecular FormulaC20H26FN5O+2
Molecular Weight371.46 g/mol
Exact Mass371.21
IUPAC Name[(2S)-5-azaniumyl-1-[[5-(4-fluorophenyl)-1-methylbenzimidazole-2-carbonyl]amino]pentan-2-yl]azanium
SMILESCn1c(C(=O)NC[C@@H]([NH3+])CCC[NH3+])nc2cc(-c3ccc(F)cc3)ccc21
InChIInChI=1S/C20H24FN5O/c1-26-18-9-6-14(13-4-7-15(21)8-5-13)11-17(18)25-19(26)20(27)24-12-16(23)3-2-10-22/h4-9,11,16H,2-3,10,12,22-23H2,1H3,(H,24,27)/p+2/t16-/m0/s1
InChIKeyJKJATFZATTZKQX-INIZCTEOSA-P
XLogP0.74
TPSA102.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-5-azaniumyl-1-[[5-(4-fluorophenyl)-1-methylbenzimidazole-2-carbonyl]amino]pentan-2-yl]azanium?
The IUPAC name of [(2S)-5-azaniumyl-1-[[5-(4-fluorophenyl)-1-methylbenzimidazole-2-carbonyl]amino]pentan-2-yl]azanium (CID 153489419) is [(2S)-5-azaniumyl-1-[[5-(4-fluorophenyl)-1-methylbenzimidazole-2-carbonyl]amino]pentan-2-yl]azanium.
What is the SMILES notation for [(2S)-5-azaniumyl-1-[[5-(4-fluorophenyl)-1-methylbenzimidazole-2-carbonyl]amino]pentan-2-yl]azanium?
The canonical SMILES for [(2S)-5-azaniumyl-1-[[5-(4-fluorophenyl)-1-methylbenzimidazole-2-carbonyl]amino]pentan-2-yl]azanium is Cn1c(C(=O)NC[C@@H]([NH3+])CCC[NH3+])nc2cc(-c3ccc(F)cc3)ccc21.
What is the InChIKey of [(2S)-5-azaniumyl-1-[[5-(4-fluorophenyl)-1-methylbenzimidazole-2-carbonyl]amino]pentan-2-yl]azanium?
The InChIKey is JKJATFZATTZKQX-INIZCTEOSA-P. The full InChI is InChI=1S/C20H24FN5O/c1-26-18-9-6-14(13-4-7-15(21)8-5-13)11-17(18)25-19(26)20(27)24-12-16(23)3-2-10-22/h4-9,11,16H,2-3,10,12,22-23H2,1H3,(H,24,27)/p+2/t16-/m0/s1.
What are the key properties of [(2S)-5-azaniumyl-1-[[5-(4-fluorophenyl)-1-methylbenzimidazole-2-carbonyl]amino]pentan-2-yl]azanium?
[(2S)-5-azaniumyl-1-[[5-(4-fluorophenyl)-1-methylbenzimidazole-2-carbonyl]amino]pentan-2-yl]azanium has a molecular weight of 371.46 g/mol, XLogP of 0.74, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-azaniumyl-1-[[5-(4-fluorophenyl)-1-methylbenzimidazole-2-carbonyl]amino]pentan-2-yl]azanium is sourced from PubChem (CID 153489419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).