2-[1-(oxan-4-yl)-2-thiophen-2-ylbenzimidazol-5-yl]-1,3-benzoxazole

C23H19N3O2S — CID 67498280

IUPAC2-[1-(oxan-4-yl)-2-thiophen-2-ylbenzimidazol-5-yl]-1,3-benzoxazole
SMILESc1csc(-c2nc3cc(-c4nc5ccccc5o4)ccc3n2C2CCOCC2)c1
InChIInChI=1S/C23H19N3O2S/c1-2-5-20-17(4-1)25-23(28-20)15-7-8-19-18(14-15)24-22(21-6-3-13-29-21)26(19)16-9-11-27-12-10-16/h1-8,13-14,16H,9-12H2
InChIKeyUIORKBWXJHZELM-UHFFFAOYSA-N
MW401.49 g/mol
LogP5.92
Rot. Bonds3

About 2-[1-(oxan-4-yl)-2-thiophen-2-ylbenzimidazol-5-yl]-1,3-benzoxazole

2-[1-(oxan-4-yl)-2-thiophen-2-ylbenzimidazol-5-yl]-1,3-benzoxazole (PubChem CID 67498280) has the molecular formula C23H19N3O2S and a molecular weight of 401.49 g/mol. Its IUPAC name is 2-[1-(oxan-4-yl)-2-thiophen-2-ylbenzimidazol-5-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[1-(oxan-4-yl)-2-thiophen-2-ylbenzimidazol-5-yl]-1,3-benzoxazole
PubChem CID67498280
Molecular FormulaC23H19N3O2S
Molecular Weight401.49 g/mol
Exact Mass401.12
IUPAC Name2-[1-(oxan-4-yl)-2-thiophen-2-ylbenzimidazol-5-yl]-1,3-benzoxazole
SMILESc1csc(-c2nc3cc(-c4nc5ccccc5o4)ccc3n2C2CCOCC2)c1
InChIInChI=1S/C23H19N3O2S/c1-2-5-20-17(4-1)25-23(28-20)15-7-8-19-18(14-15)24-22(21-6-3-13-29-21)26(19)16-9-11-27-12-10-16/h1-8,13-14,16H,9-12H2
InChIKeyUIORKBWXJHZELM-UHFFFAOYSA-N
XLogP5.92
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.49
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(oxan-4-yl)-2-thiophen-2-ylbenzimidazol-5-yl]-1,3-benzoxazole?
The IUPAC name of 2-[1-(oxan-4-yl)-2-thiophen-2-ylbenzimidazol-5-yl]-1,3-benzoxazole (CID 67498280) is 2-[1-(oxan-4-yl)-2-thiophen-2-ylbenzimidazol-5-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[1-(oxan-4-yl)-2-thiophen-2-ylbenzimidazol-5-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[1-(oxan-4-yl)-2-thiophen-2-ylbenzimidazol-5-yl]-1,3-benzoxazole is c1csc(-c2nc3cc(-c4nc5ccccc5o4)ccc3n2C2CCOCC2)c1.
What is the InChIKey of 2-[1-(oxan-4-yl)-2-thiophen-2-ylbenzimidazol-5-yl]-1,3-benzoxazole?
The InChIKey is UIORKBWXJHZELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2S/c1-2-5-20-17(4-1)25-23(28-20)15-7-8-19-18(14-15)24-22(21-6-3-13-29-21)26(19)16-9-11-27-12-10-16/h1-8,13-14,16H,9-12H2.
What are the key properties of 2-[1-(oxan-4-yl)-2-thiophen-2-ylbenzimidazol-5-yl]-1,3-benzoxazole?
2-[1-(oxan-4-yl)-2-thiophen-2-ylbenzimidazol-5-yl]-1,3-benzoxazole has a molecular weight of 401.49 g/mol, XLogP of 5.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(oxan-4-yl)-2-thiophen-2-ylbenzimidazol-5-yl]-1,3-benzoxazole is sourced from PubChem (CID 67498280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).