2-[3-(1,3-benzothiazol-2-yl)-8-oxa-3-azoniabicyclo[3.2.1]octan-3-yl]acetamide

C15H18N3O2S+ — CID 87407351

IUPAC2-[3-(1,3-benzothiazol-2-yl)-8-oxa-3-azoniabicyclo[3.2.1]octan-3-yl]acetamide
SMILESNC(=O)C[N+]1(c2nc3ccccc3s2)CC2CCC(C1)O2
InChIInChI=1S/C15H17N3O2S/c16-14(19)9-18(7-10-5-6-11(8-18)20-10)15-17-12-3-1-2-4-13(12)21-15/h1-4,10-11H,5-9H2,(H-,16,19)/p+1
InChIKeyQREJPUDLHBTKFQ-UHFFFAOYSA-O
MW304.39 g/mol
LogP1.65
Rot. Bonds3

About 2-[3-(1,3-benzothiazol-2-yl)-8-oxa-3-azoniabicyclo[3.2.1]octan-3-yl]acetamide

2-[3-(1,3-benzothiazol-2-yl)-8-oxa-3-azoniabicyclo[3.2.1]octan-3-yl]acetamide (PubChem CID 87407351) has the molecular formula C15H18N3O2S+ and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)-8-oxa-3-azoniabicyclo[3.2.1]octan-3-yl]acetamide.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-2-yl)-8-oxa-3-azoniabicyclo[3.2.1]octan-3-yl]acetamide
PubChem CID87407351
Molecular FormulaC15H18N3O2S+
Molecular Weight304.39 g/mol
Exact Mass304.11
IUPAC Name2-[3-(1,3-benzothiazol-2-yl)-8-oxa-3-azoniabicyclo[3.2.1]octan-3-yl]acetamide
SMILESNC(=O)C[N+]1(c2nc3ccccc3s2)CC2CCC(C1)O2
InChIInChI=1S/C15H17N3O2S/c16-14(19)9-18(7-10-5-6-11(8-18)20-10)15-17-12-3-1-2-4-13(12)21-15/h1-4,10-11H,5-9H2,(H-,16,19)/p+1
InChIKeyQREJPUDLHBTKFQ-UHFFFAOYSA-O
XLogP1.65
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-8-oxa-3-azoniabicyclo[3.2.1]octan-3-yl]acetamide?
The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-8-oxa-3-azoniabicyclo[3.2.1]octan-3-yl]acetamide (CID 87407351) is 2-[3-(1,3-benzothiazol-2-yl)-8-oxa-3-azoniabicyclo[3.2.1]octan-3-yl]acetamide.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)-8-oxa-3-azoniabicyclo[3.2.1]octan-3-yl]acetamide?
The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)-8-oxa-3-azoniabicyclo[3.2.1]octan-3-yl]acetamide is NC(=O)C[N+]1(c2nc3ccccc3s2)CC2CCC(C1)O2.
What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yl)-8-oxa-3-azoniabicyclo[3.2.1]octan-3-yl]acetamide?
The InChIKey is QREJPUDLHBTKFQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H17N3O2S/c16-14(19)9-18(7-10-5-6-11(8-18)20-10)15-17-12-3-1-2-4-13(12)21-15/h1-4,10-11H,5-9H2,(H-,16,19)/p+1.
What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)-8-oxa-3-azoniabicyclo[3.2.1]octan-3-yl]acetamide?
2-[3-(1,3-benzothiazol-2-yl)-8-oxa-3-azoniabicyclo[3.2.1]octan-3-yl]acetamide has a molecular weight of 304.39 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzothiazol-2-yl)-8-oxa-3-azoniabicyclo[3.2.1]octan-3-yl]acetamide is sourced from PubChem (CID 87407351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).