2-(1H-benzimidazol-2-yl)-6-[5-(dimethylsulfamoylamino)-6-fluoro-3-pyridinyl]-1,3-benzoxazole

C21H17FN6O3S — CID 122447536

IUPAC2-(1H-benzimidazol-2-yl)-6-[5-(dimethylsulfamoylamino)-6-fluoro-3-pyridinyl]-1,3-benzoxazole
SMILESCN(C)S(=O)(=O)Nc1cc(-c2ccc3nc(-c4nc5ccccc5[nH]4)oc3c2)cnc1F
InChIInChI=1S/C21H17FN6O3S/c1-28(2)32(29,30)27-17-9-13(11-23-19(17)22)12-7-8-16-18(10-12)31-21(26-16)20-24-14-5-3-4-6-15(14)25-20/h3-11,27H,1-2H3,(H,24,25)
InChIKeyJKJJUSHNLIBOJA-UHFFFAOYSA-N
MW452.47 g/mol
LogP3.79
Rot. Bonds5

About 2-(1H-benzimidazol-2-yl)-6-[5-(dimethylsulfamoylamino)-6-fluoro-3-pyridinyl]-1,3-benzoxazole

2-(1H-benzimidazol-2-yl)-6-[5-(dimethylsulfamoylamino)-6-fluoro-3-pyridinyl]-1,3-benzoxazole (PubChem CID 122447536) has the molecular formula C21H17FN6O3S and a molecular weight of 452.47 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-6-[5-(dimethylsulfamoylamino)-6-fluoro-3-pyridinyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-6-[5-(dimethylsulfamoylamino)-6-fluoro-3-pyridinyl]-1,3-benzoxazole
PubChem CID122447536
Molecular FormulaC21H17FN6O3S
Molecular Weight452.47 g/mol
Exact Mass452.11
IUPAC Name2-(1H-benzimidazol-2-yl)-6-[5-(dimethylsulfamoylamino)-6-fluoro-3-pyridinyl]-1,3-benzoxazole
SMILESCN(C)S(=O)(=O)Nc1cc(-c2ccc3nc(-c4nc5ccccc5[nH]4)oc3c2)cnc1F
InChIInChI=1S/C21H17FN6O3S/c1-28(2)32(29,30)27-17-9-13(11-23-19(17)22)12-7-8-16-18(10-12)31-21(26-16)20-24-14-5-3-4-6-15(14)25-20/h3-11,27H,1-2H3,(H,24,25)
InChIKeyJKJJUSHNLIBOJA-UHFFFAOYSA-N
XLogP3.79
TPSA117.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-6-[5-(dimethylsulfamoylamino)-6-fluoro-3-pyridinyl]-1,3-benzoxazole?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-6-[5-(dimethylsulfamoylamino)-6-fluoro-3-pyridinyl]-1,3-benzoxazole (CID 122447536) is 2-(1H-benzimidazol-2-yl)-6-[5-(dimethylsulfamoylamino)-6-fluoro-3-pyridinyl]-1,3-benzoxazole.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-6-[5-(dimethylsulfamoylamino)-6-fluoro-3-pyridinyl]-1,3-benzoxazole?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-6-[5-(dimethylsulfamoylamino)-6-fluoro-3-pyridinyl]-1,3-benzoxazole is CN(C)S(=O)(=O)Nc1cc(-c2ccc3nc(-c4nc5ccccc5[nH]4)oc3c2)cnc1F.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-6-[5-(dimethylsulfamoylamino)-6-fluoro-3-pyridinyl]-1,3-benzoxazole?
The InChIKey is JKJJUSHNLIBOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6O3S/c1-28(2)32(29,30)27-17-9-13(11-23-19(17)22)12-7-8-16-18(10-12)31-21(26-16)20-24-14-5-3-4-6-15(14)25-20/h3-11,27H,1-2H3,(H,24,25).
What are the key properties of 2-(1H-benzimidazol-2-yl)-6-[5-(dimethylsulfamoylamino)-6-fluoro-3-pyridinyl]-1,3-benzoxazole?
2-(1H-benzimidazol-2-yl)-6-[5-(dimethylsulfamoylamino)-6-fluoro-3-pyridinyl]-1,3-benzoxazole has a molecular weight of 452.47 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-6-[5-(dimethylsulfamoylamino)-6-fluoro-3-pyridinyl]-1,3-benzoxazole is sourced from PubChem (CID 122447536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).