1-morpholin-4-yl-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]ethanone

C22H20N4O3S — CID 53246768

IUPAC1-morpholin-4-yl-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]ethanone
SMILESO=C(Cc1nnc(Cc2nc3ccc(-c4ccccc4)cc3s2)o1)N1CCOCC1
InChIInChI=1S/C22H20N4O3S/c27-22(26-8-10-28-11-9-26)14-20-25-24-19(29-20)13-21-23-17-7-6-16(12-18(17)30-21)15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2
InChIKeyLNELRILHDXQTGG-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.34
Rot. Bonds5

About 1-morpholin-4-yl-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]ethanone

1-morpholin-4-yl-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]ethanone (PubChem CID 53246768) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is 1-morpholin-4-yl-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]ethanone.

Molecular Properties

Compound Name1-morpholin-4-yl-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]ethanone
PubChem CID53246768
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Name1-morpholin-4-yl-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]ethanone
SMILESO=C(Cc1nnc(Cc2nc3ccc(-c4ccccc4)cc3s2)o1)N1CCOCC1
InChIInChI=1S/C22H20N4O3S/c27-22(26-8-10-28-11-9-26)14-20-25-24-19(29-20)13-21-23-17-7-6-16(12-18(17)30-21)15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2
InChIKeyLNELRILHDXQTGG-UHFFFAOYSA-N
XLogP3.34
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-morpholin-4-yl-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]ethanone?
The IUPAC name of 1-morpholin-4-yl-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]ethanone (CID 53246768) is 1-morpholin-4-yl-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]ethanone.
What is the SMILES notation for 1-morpholin-4-yl-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]ethanone?
The canonical SMILES for 1-morpholin-4-yl-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]ethanone is O=C(Cc1nnc(Cc2nc3ccc(-c4ccccc4)cc3s2)o1)N1CCOCC1.
What is the InChIKey of 1-morpholin-4-yl-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]ethanone?
The InChIKey is LNELRILHDXQTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c27-22(26-8-10-28-11-9-26)14-20-25-24-19(29-20)13-21-23-17-7-6-16(12-18(17)30-21)15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2.
What are the key properties of 1-morpholin-4-yl-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]ethanone?
1-morpholin-4-yl-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]ethanone has a molecular weight of 420.49 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-morpholin-4-yl-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]ethanone is sourced from PubChem (CID 53246768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).