2-[1-(2,2-dimethylpropyl)azetidin-3-yl]-5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazole

C24H26N4OS — CID 90047129

IUPAC2-[1-(2,2-dimethylpropyl)azetidin-3-yl]-5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazole
SMILESCC(C)(C)CN1CC(c2nnc(Cc3nc4ccc(-c5ccccc5)cc4s3)o2)C1
InChIInChI=1S/C24H26N4OS/c1-24(2,3)15-28-13-18(14-28)23-27-26-21(29-23)12-22-25-19-10-9-17(11-20(19)30-22)16-7-5-4-6-8-16/h4-11,18H,12-15H2,1-3H3
InChIKeyORSARLLUEVRNSE-UHFFFAOYSA-N
MW418.57 g/mol
LogP5.38
Rot. Bonds5

About 2-[1-(2,2-dimethylpropyl)azetidin-3-yl]-5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazole

2-[1-(2,2-dimethylpropyl)azetidin-3-yl]-5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazole (PubChem CID 90047129) has the molecular formula C24H26N4OS and a molecular weight of 418.57 g/mol. Its IUPAC name is 2-[1-(2,2-dimethylpropyl)azetidin-3-yl]-5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-(2,2-dimethylpropyl)azetidin-3-yl]-5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazole
PubChem CID90047129
Molecular FormulaC24H26N4OS
Molecular Weight418.57 g/mol
Exact Mass418.18
IUPAC Name2-[1-(2,2-dimethylpropyl)azetidin-3-yl]-5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazole
SMILESCC(C)(C)CN1CC(c2nnc(Cc3nc4ccc(-c5ccccc5)cc4s3)o2)C1
InChIInChI=1S/C24H26N4OS/c1-24(2,3)15-28-13-18(14-28)23-27-26-21(29-23)12-22-25-19-10-9-17(11-20(19)30-22)16-7-5-4-6-8-16/h4-11,18H,12-15H2,1-3H3
InChIKeyORSARLLUEVRNSE-UHFFFAOYSA-N
XLogP5.38
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.57
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,2-dimethylpropyl)azetidin-3-yl]-5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[1-(2,2-dimethylpropyl)azetidin-3-yl]-5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazole (CID 90047129) is 2-[1-(2,2-dimethylpropyl)azetidin-3-yl]-5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-(2,2-dimethylpropyl)azetidin-3-yl]-5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-(2,2-dimethylpropyl)azetidin-3-yl]-5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazole is CC(C)(C)CN1CC(c2nnc(Cc3nc4ccc(-c5ccccc5)cc4s3)o2)C1.
What is the InChIKey of 2-[1-(2,2-dimethylpropyl)azetidin-3-yl]-5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazole?
The InChIKey is ORSARLLUEVRNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4OS/c1-24(2,3)15-28-13-18(14-28)23-27-26-21(29-23)12-22-25-19-10-9-17(11-20(19)30-22)16-7-5-4-6-8-16/h4-11,18H,12-15H2,1-3H3.
What are the key properties of 2-[1-(2,2-dimethylpropyl)azetidin-3-yl]-5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazole?
2-[1-(2,2-dimethylpropyl)azetidin-3-yl]-5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazole has a molecular weight of 418.57 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2-dimethylpropyl)azetidin-3-yl]-5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 90047129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).