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

C20H16N4O3S — CID 118322830

IUPAC[5-(oxolan-3-ylamino)-1,3,4-oxadiazol-2-yl]-(6-phenyl-1,3-benzothiazol-2-yl)methanone
SMILESO=C(c1nnc(NC2CCOC2)o1)c1nc2ccc(-c3ccccc3)cc2s1
InChIInChI=1S/C20H16N4O3S/c25-17(18-23-24-20(27-18)21-14-8-9-26-11-14)19-22-15-7-6-13(10-16(15)28-19)12-4-2-1-3-5-12/h1-7,10,14H,8-9,11H2,(H,21,24)
InChIKeyGKQJPQVFWFQPAA-UHFFFAOYSA-N
MW392.44 g/mol
LogP3.78
Rot. Bonds5

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

[5-(oxolan-3-ylamino)-1,3,4-oxadiazol-2-yl]-(6-phenyl-1,3-benzothiazol-2-yl)methanone (PubChem CID 118322830) has the molecular formula C20H16N4O3S and a molecular weight of 392.44 g/mol. Its IUPAC name is [5-(oxolan-3-ylamino)-1,3,4-oxadiazol-2-yl]-(6-phenyl-1,3-benzothiazol-2-yl)methanone.

Molecular Properties

Compound Name[5-(oxolan-3-ylamino)-1,3,4-oxadiazol-2-yl]-(6-phenyl-1,3-benzothiazol-2-yl)methanone
PubChem CID118322830
Molecular FormulaC20H16N4O3S
Molecular Weight392.44 g/mol
Exact Mass392.09
IUPAC Name[5-(oxolan-3-ylamino)-1,3,4-oxadiazol-2-yl]-(6-phenyl-1,3-benzothiazol-2-yl)methanone
SMILESO=C(c1nnc(NC2CCOC2)o1)c1nc2ccc(-c3ccccc3)cc2s1
InChIInChI=1S/C20H16N4O3S/c25-17(18-23-24-20(27-18)21-14-8-9-26-11-14)19-22-15-7-6-13(10-16(15)28-19)12-4-2-1-3-5-12/h1-7,10,14H,8-9,11H2,(H,21,24)
InChIKeyGKQJPQVFWFQPAA-UHFFFAOYSA-N
XLogP3.78
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-(oxolan-3-ylamino)-1,3,4-oxadiazol-2-yl]-(6-phenyl-1,3-benzothiazol-2-yl)methanone?
The IUPAC name of [5-(oxolan-3-ylamino)-1,3,4-oxadiazol-2-yl]-(6-phenyl-1,3-benzothiazol-2-yl)methanone (CID 118322830) is [5-(oxolan-3-ylamino)-1,3,4-oxadiazol-2-yl]-(6-phenyl-1,3-benzothiazol-2-yl)methanone.
What is the SMILES notation for [5-(oxolan-3-ylamino)-1,3,4-oxadiazol-2-yl]-(6-phenyl-1,3-benzothiazol-2-yl)methanone?
The canonical SMILES for [5-(oxolan-3-ylamino)-1,3,4-oxadiazol-2-yl]-(6-phenyl-1,3-benzothiazol-2-yl)methanone is O=C(c1nnc(NC2CCOC2)o1)c1nc2ccc(-c3ccccc3)cc2s1.
What is the InChIKey of [5-(oxolan-3-ylamino)-1,3,4-oxadiazol-2-yl]-(6-phenyl-1,3-benzothiazol-2-yl)methanone?
The InChIKey is GKQJPQVFWFQPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3S/c25-17(18-23-24-20(27-18)21-14-8-9-26-11-14)19-22-15-7-6-13(10-16(15)28-19)12-4-2-1-3-5-12/h1-7,10,14H,8-9,11H2,(H,21,24).
What are the key properties of [5-(oxolan-3-ylamino)-1,3,4-oxadiazol-2-yl]-(6-phenyl-1,3-benzothiazol-2-yl)methanone?
[5-(oxolan-3-ylamino)-1,3,4-oxadiazol-2-yl]-(6-phenyl-1,3-benzothiazol-2-yl)methanone has a molecular weight of 392.44 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(oxolan-3-ylamino)-1,3,4-oxadiazol-2-yl]-(6-phenyl-1,3-benzothiazol-2-yl)methanone is sourced from PubChem (CID 118322830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).