2-[2-(2-methylsulfonylethyl)-1-(oxan-4-yl)benzimidazol-5-yl]-1,3-benzoxazole

C22H23N3O4S — CID 67499385

IUPAC2-[2-(2-methylsulfonylethyl)-1-(oxan-4-yl)benzimidazol-5-yl]-1,3-benzoxazole
SMILESCS(=O)(=O)CCc1nc2cc(-c3nc4ccccc4o3)ccc2n1C1CCOCC1
InChIInChI=1S/C22H23N3O4S/c1-30(26,27)13-10-21-23-18-14-15(22-24-17-4-2-3-5-20(17)29-22)6-7-19(18)25(21)16-8-11-28-12-9-16/h2-7,14,16H,8-13H2,1H3
InChIKeyDKNSGOOAEKLANK-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.78
Rot. Bonds5

About 2-[2-(2-methylsulfonylethyl)-1-(oxan-4-yl)benzimidazol-5-yl]-1,3-benzoxazole

2-[2-(2-methylsulfonylethyl)-1-(oxan-4-yl)benzimidazol-5-yl]-1,3-benzoxazole (PubChem CID 67499385) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is 2-[2-(2-methylsulfonylethyl)-1-(oxan-4-yl)benzimidazol-5-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-(2-methylsulfonylethyl)-1-(oxan-4-yl)benzimidazol-5-yl]-1,3-benzoxazole
PubChem CID67499385
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name2-[2-(2-methylsulfonylethyl)-1-(oxan-4-yl)benzimidazol-5-yl]-1,3-benzoxazole
SMILESCS(=O)(=O)CCc1nc2cc(-c3nc4ccccc4o3)ccc2n1C1CCOCC1
InChIInChI=1S/C22H23N3O4S/c1-30(26,27)13-10-21-23-18-14-15(22-24-17-4-2-3-5-20(17)29-22)6-7-19(18)25(21)16-8-11-28-12-9-16/h2-7,14,16H,8-13H2,1H3
InChIKeyDKNSGOOAEKLANK-UHFFFAOYSA-N
XLogP3.78
TPSA87.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylsulfonylethyl)-1-(oxan-4-yl)benzimidazol-5-yl]-1,3-benzoxazole?
The IUPAC name of 2-[2-(2-methylsulfonylethyl)-1-(oxan-4-yl)benzimidazol-5-yl]-1,3-benzoxazole (CID 67499385) is 2-[2-(2-methylsulfonylethyl)-1-(oxan-4-yl)benzimidazol-5-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-(2-methylsulfonylethyl)-1-(oxan-4-yl)benzimidazol-5-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-(2-methylsulfonylethyl)-1-(oxan-4-yl)benzimidazol-5-yl]-1,3-benzoxazole is CS(=O)(=O)CCc1nc2cc(-c3nc4ccccc4o3)ccc2n1C1CCOCC1.
What is the InChIKey of 2-[2-(2-methylsulfonylethyl)-1-(oxan-4-yl)benzimidazol-5-yl]-1,3-benzoxazole?
The InChIKey is DKNSGOOAEKLANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-30(26,27)13-10-21-23-18-14-15(22-24-17-4-2-3-5-20(17)29-22)6-7-19(18)25(21)16-8-11-28-12-9-16/h2-7,14,16H,8-13H2,1H3.
What are the key properties of 2-[2-(2-methylsulfonylethyl)-1-(oxan-4-yl)benzimidazol-5-yl]-1,3-benzoxazole?
2-[2-(2-methylsulfonylethyl)-1-(oxan-4-yl)benzimidazol-5-yl]-1,3-benzoxazole has a molecular weight of 425.51 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylsulfonylethyl)-1-(oxan-4-yl)benzimidazol-5-yl]-1,3-benzoxazole is sourced from PubChem (CID 67499385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).