2-azido-1-[4-[3-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone

C17H17N7O3S — CID 58295842

IUPAC2-azido-1-[4-[3-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
SMILESCOc1ccc2nc(-c3noc(C4CCN(C(=O)CN=[N+]=[N-])CC4)n3)sc2c1
InChIInChI=1S/C17H17N7O3S/c1-26-11-2-3-12-13(8-11)28-17(20-12)15-21-16(27-22-15)10-4-6-24(7-5-10)14(25)9-19-23-18/h2-3,8,10H,4-7,9H2,1H3
InChIKeyIDAALWMSQMOKNA-UHFFFAOYSA-N
MW399.44 g/mol
LogP3.37
Rot. Bonds5

About 2-azido-1-[4-[3-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone

2-azido-1-[4-[3-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone (PubChem CID 58295842) has the molecular formula C17H17N7O3S and a molecular weight of 399.44 g/mol. Its IUPAC name is 2-azido-1-[4-[3-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-azido-1-[4-[3-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
PubChem CID58295842
Molecular FormulaC17H17N7O3S
Molecular Weight399.44 g/mol
Exact Mass399.11
IUPAC Name2-azido-1-[4-[3-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
SMILESCOc1ccc2nc(-c3noc(C4CCN(C(=O)CN=[N+]=[N-])CC4)n3)sc2c1
InChIInChI=1S/C17H17N7O3S/c1-26-11-2-3-12-13(8-11)28-17(20-12)15-21-16(27-22-15)10-4-6-24(7-5-10)14(25)9-19-23-18/h2-3,8,10H,4-7,9H2,1H3
InChIKeyIDAALWMSQMOKNA-UHFFFAOYSA-N
XLogP3.37
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-azido-1-[4-[3-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-azido-1-[4-[3-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone (CID 58295842) is 2-azido-1-[4-[3-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-azido-1-[4-[3-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-azido-1-[4-[3-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone is COc1ccc2nc(-c3noc(C4CCN(C(=O)CN=[N+]=[N-])CC4)n3)sc2c1.
What is the InChIKey of 2-azido-1-[4-[3-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone?
The InChIKey is IDAALWMSQMOKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O3S/c1-26-11-2-3-12-13(8-11)28-17(20-12)15-21-16(27-22-15)10-4-6-24(7-5-10)14(25)9-19-23-18/h2-3,8,10H,4-7,9H2,1H3.
What are the key properties of 2-azido-1-[4-[3-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone?
2-azido-1-[4-[3-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone has a molecular weight of 399.44 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-1-[4-[3-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 58295842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).