3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]aniline;1-[3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propan-2-one

C41H43B2N5O11S2 — CID 158733361

IUPAC3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]aniline;1-[3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propan-2-one
SMILESCCc1nnc(Cc2cc(CC(C)=O)ccc2S(=O)(=O)Cc2ccc3c(c2)B(O)OC3)o1.CCc1nnc(Cc2cc(N)ccc2S(=O)(=O)Cc2ccc3c(c2)B(O)OC3)o1
InChIInChI=1S/C22H23BN2O6S.C19H20BN3O5S/c1-3-21-24-25-22(31-21)11-18-9-15(8-14(2)26)5-7-20(18)32(28,29)13-16-4-6-17-12-30-23(27)19(17)10-16;1-2-18-22-23-19(28-18)9-14-8-15(21)5-6-17(14)29(25,26)11-12-3-4-13-10-27-20(24)16(13)7-12/h4-7,9-10,27H,3,8,11-13H2,1-2H3;3-8,24H,2,9-11,21H2,1H3
InChIKeyILJHINFJIOPJSR-UHFFFAOYSA-N
MW867.58 g/mol
LogP2.54
Rot. Bonds14

About 3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]aniline;1-[3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propan-2-one

3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]aniline;1-[3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propan-2-one (PubChem CID 158733361) has the molecular formula C41H43B2N5O11S2 and a molecular weight of 867.58 g/mol. Its IUPAC name is 3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]aniline;1-[3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propan-2-one.

Molecular Properties

Compound Name3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]aniline;1-[3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propan-2-one
PubChem CID158733361
Molecular FormulaC41H43B2N5O11S2
Molecular Weight867.58 g/mol
Exact Mass867.26
IUPAC Name3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]aniline;1-[3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propan-2-one
SMILESCCc1nnc(Cc2cc(CC(C)=O)ccc2S(=O)(=O)Cc2ccc3c(c2)B(O)OC3)o1.CCc1nnc(Cc2cc(N)ccc2S(=O)(=O)Cc2ccc3c(c2)B(O)OC3)o1
InChIInChI=1S/C22H23BN2O6S.C19H20BN3O5S/c1-3-21-24-25-22(31-21)11-18-9-15(8-14(2)26)5-7-20(18)32(28,29)13-16-4-6-17-12-30-23(27)19(17)10-16;1-2-18-22-23-19(28-18)9-14-8-15(21)5-6-17(14)29(25,26)11-12-3-4-13-10-27-20(24)16(13)7-12/h4-7,9-10,27H,3,8,11-13H2,1-2H3;3-8,24H,2,9-11,21H2,1H3
InChIKeyILJHINFJIOPJSR-UHFFFAOYSA-N
XLogP2.54
TPSA248.13 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.58
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]aniline;1-[3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propan-2-one?
The IUPAC name of 3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]aniline;1-[3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propan-2-one (CID 158733361) is 3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]aniline;1-[3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propan-2-one.
What is the SMILES notation for 3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]aniline;1-[3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propan-2-one?
The canonical SMILES for 3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]aniline;1-[3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propan-2-one is CCc1nnc(Cc2cc(CC(C)=O)ccc2S(=O)(=O)Cc2ccc3c(c2)B(O)OC3)o1.CCc1nnc(Cc2cc(N)ccc2S(=O)(=O)Cc2ccc3c(c2)B(O)OC3)o1.
What is the InChIKey of 3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]aniline;1-[3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propan-2-one?
The InChIKey is ILJHINFJIOPJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BN2O6S.C19H20BN3O5S/c1-3-21-24-25-22(31-21)11-18-9-15(8-14(2)26)5-7-20(18)32(28,29)13-16-4-6-17-12-30-23(27)19(17)10-16;1-2-18-22-23-19(28-18)9-14-8-15(21)5-6-17(14)29(25,26)11-12-3-4-13-10-27-20(24)16(13)7-12/h4-7,9-10,27H,3,8,11-13H2,1-2H3;3-8,24H,2,9-11,21H2,1H3.
What are the key properties of 3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]aniline;1-[3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propan-2-one?
3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]aniline;1-[3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propan-2-one has a molecular weight of 867.58 g/mol, XLogP of 2.54, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]aniline;1-[3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propan-2-one is sourced from PubChem (CID 158733361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).