2-(1H-benzimidazol-2-yl)-6-(5-methylsulfonyl-3-pyridinyl)-1,3-benzoxazole

C20H14N4O3S — CID 122447543

IUPAC2-(1H-benzimidazol-2-yl)-6-(5-methylsulfonyl-3-pyridinyl)-1,3-benzoxazole
SMILESCS(=O)(=O)c1cncc(-c2ccc3nc(-c4nc5ccccc5[nH]4)oc3c2)c1
InChIInChI=1S/C20H14N4O3S/c1-28(25,26)14-8-13(10-21-11-14)12-6-7-17-18(9-12)27-20(24-17)19-22-15-4-2-3-5-16(15)23-19/h2-11H,1H3,(H,22,23)
InChIKeyFSEFHKAYYNREGB-UHFFFAOYSA-N
MW390.42 g/mol
LogP3.84
Rot. Bonds3

About 2-(1H-benzimidazol-2-yl)-6-(5-methylsulfonyl-3-pyridinyl)-1,3-benzoxazole

2-(1H-benzimidazol-2-yl)-6-(5-methylsulfonyl-3-pyridinyl)-1,3-benzoxazole (PubChem CID 122447543) has the molecular formula C20H14N4O3S and a molecular weight of 390.42 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-6-(5-methylsulfonyl-3-pyridinyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-6-(5-methylsulfonyl-3-pyridinyl)-1,3-benzoxazole
PubChem CID122447543
Molecular FormulaC20H14N4O3S
Molecular Weight390.42 g/mol
Exact Mass390.08
IUPAC Name2-(1H-benzimidazol-2-yl)-6-(5-methylsulfonyl-3-pyridinyl)-1,3-benzoxazole
SMILESCS(=O)(=O)c1cncc(-c2ccc3nc(-c4nc5ccccc5[nH]4)oc3c2)c1
InChIInChI=1S/C20H14N4O3S/c1-28(25,26)14-8-13(10-21-11-14)12-6-7-17-18(9-12)27-20(24-17)19-22-15-4-2-3-5-16(15)23-19/h2-11H,1H3,(H,22,23)
InChIKeyFSEFHKAYYNREGB-UHFFFAOYSA-N
XLogP3.84
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-6-(5-methylsulfonyl-3-pyridinyl)-1,3-benzoxazole?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-6-(5-methylsulfonyl-3-pyridinyl)-1,3-benzoxazole (CID 122447543) is 2-(1H-benzimidazol-2-yl)-6-(5-methylsulfonyl-3-pyridinyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-6-(5-methylsulfonyl-3-pyridinyl)-1,3-benzoxazole?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-6-(5-methylsulfonyl-3-pyridinyl)-1,3-benzoxazole is CS(=O)(=O)c1cncc(-c2ccc3nc(-c4nc5ccccc5[nH]4)oc3c2)c1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-6-(5-methylsulfonyl-3-pyridinyl)-1,3-benzoxazole?
The InChIKey is FSEFHKAYYNREGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O3S/c1-28(25,26)14-8-13(10-21-11-14)12-6-7-17-18(9-12)27-20(24-17)19-22-15-4-2-3-5-16(15)23-19/h2-11H,1H3,(H,22,23).
What are the key properties of 2-(1H-benzimidazol-2-yl)-6-(5-methylsulfonyl-3-pyridinyl)-1,3-benzoxazole?
2-(1H-benzimidazol-2-yl)-6-(5-methylsulfonyl-3-pyridinyl)-1,3-benzoxazole has a molecular weight of 390.42 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-6-(5-methylsulfonyl-3-pyridinyl)-1,3-benzoxazole is sourced from PubChem (CID 122447543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).