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

C24H24N4O2S — CID 90057970

IUPAC[5-[1-(2,2-dimethylpropyl)azetidin-3-yl]-1,3,4-oxadiazol-2-yl]-(6-phenyl-1,3-benzothiazol-2-yl)methanone
SMILESCC(C)(C)CN1CC(c2nnc(C(=O)c3nc4ccc(-c5ccccc5)cc4s3)o2)C1
InChIInChI=1S/C24H24N4O2S/c1-24(2,3)14-28-12-17(13-28)21-26-27-22(30-21)20(29)23-25-18-10-9-16(11-19(18)31-23)15-7-5-4-6-8-15/h4-11,17H,12-14H2,1-3H3
InChIKeyWZKFKAPJHFYPJR-UHFFFAOYSA-N
MW432.55 g/mol
LogP5.02
Rot. Bonds5

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

[5-[1-(2,2-dimethylpropyl)azetidin-3-yl]-1,3,4-oxadiazol-2-yl]-(6-phenyl-1,3-benzothiazol-2-yl)methanone (PubChem CID 90057970) has the molecular formula C24H24N4O2S and a molecular weight of 432.55 g/mol. Its IUPAC name is [5-[1-(2,2-dimethylpropyl)azetidin-3-yl]-1,3,4-oxadiazol-2-yl]-(6-phenyl-1,3-benzothiazol-2-yl)methanone.

Molecular Properties

Compound Name[5-[1-(2,2-dimethylpropyl)azetidin-3-yl]-1,3,4-oxadiazol-2-yl]-(6-phenyl-1,3-benzothiazol-2-yl)methanone
PubChem CID90057970
Molecular FormulaC24H24N4O2S
Molecular Weight432.55 g/mol
Exact Mass432.16
IUPAC Name[5-[1-(2,2-dimethylpropyl)azetidin-3-yl]-1,3,4-oxadiazol-2-yl]-(6-phenyl-1,3-benzothiazol-2-yl)methanone
SMILESCC(C)(C)CN1CC(c2nnc(C(=O)c3nc4ccc(-c5ccccc5)cc4s3)o2)C1
InChIInChI=1S/C24H24N4O2S/c1-24(2,3)14-28-12-17(13-28)21-26-27-22(30-21)20(29)23-25-18-10-9-16(11-19(18)31-23)15-7-5-4-6-8-15/h4-11,17H,12-14H2,1-3H3
InChIKeyWZKFKAPJHFYPJR-UHFFFAOYSA-N
XLogP5.02
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.55
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[1-(2,2-dimethylpropyl)azetidin-3-yl]-1,3,4-oxadiazol-2-yl]-(6-phenyl-1,3-benzothiazol-2-yl)methanone?
The IUPAC name of [5-[1-(2,2-dimethylpropyl)azetidin-3-yl]-1,3,4-oxadiazol-2-yl]-(6-phenyl-1,3-benzothiazol-2-yl)methanone (CID 90057970) is [5-[1-(2,2-dimethylpropyl)azetidin-3-yl]-1,3,4-oxadiazol-2-yl]-(6-phenyl-1,3-benzothiazol-2-yl)methanone.
What is the SMILES notation for [5-[1-(2,2-dimethylpropyl)azetidin-3-yl]-1,3,4-oxadiazol-2-yl]-(6-phenyl-1,3-benzothiazol-2-yl)methanone?
The canonical SMILES for [5-[1-(2,2-dimethylpropyl)azetidin-3-yl]-1,3,4-oxadiazol-2-yl]-(6-phenyl-1,3-benzothiazol-2-yl)methanone is CC(C)(C)CN1CC(c2nnc(C(=O)c3nc4ccc(-c5ccccc5)cc4s3)o2)C1.
What is the InChIKey of [5-[1-(2,2-dimethylpropyl)azetidin-3-yl]-1,3,4-oxadiazol-2-yl]-(6-phenyl-1,3-benzothiazol-2-yl)methanone?
The InChIKey is WZKFKAPJHFYPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2S/c1-24(2,3)14-28-12-17(13-28)21-26-27-22(30-21)20(29)23-25-18-10-9-16(11-19(18)31-23)15-7-5-4-6-8-15/h4-11,17H,12-14H2,1-3H3.
What are the key properties of [5-[1-(2,2-dimethylpropyl)azetidin-3-yl]-1,3,4-oxadiazol-2-yl]-(6-phenyl-1,3-benzothiazol-2-yl)methanone?
[5-[1-(2,2-dimethylpropyl)azetidin-3-yl]-1,3,4-oxadiazol-2-yl]-(6-phenyl-1,3-benzothiazol-2-yl)methanone has a molecular weight of 432.55 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-(2,2-dimethylpropyl)azetidin-3-yl]-1,3,4-oxadiazol-2-yl]-(6-phenyl-1,3-benzothiazol-2-yl)methanone is sourced from PubChem (CID 90057970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).