1,4-diazabicyclo[3.2.2]nonan-4-yl-(6-ethoxy-1,2-benzothiazol-3-yl)methanone;formic acid

C18H23N3O4S — CID 11567020

IUPAC1,4-diazabicyclo[3.2.2]nonan-4-yl-(6-ethoxy-1,2-benzothiazol-3-yl)methanone;formic acid
SMILESCCOc1ccc2c(C(=O)N3CCN4CCC3CC4)nsc2c1.O=CO
InChIInChI=1S/C17H21N3O2S.CH2O2/c1-2-22-13-3-4-14-15(11-13)23-18-16(14)17(21)20-10-9-19-7-5-12(20)6-8-19;2-1-3/h3-4,11-12H,2,5-10H2,1H3;1H,(H,2,3)
InChIKeyLAXHMBDZQHPTMU-UHFFFAOYSA-N
MW377.47 g/mol
LogP2.32
Rot. Bonds3

About 1,4-diazabicyclo[3.2.2]nonan-4-yl-(6-ethoxy-1,2-benzothiazol-3-yl)methanone;formic acid

1,4-diazabicyclo[3.2.2]nonan-4-yl-(6-ethoxy-1,2-benzothiazol-3-yl)methanone;formic acid (PubChem CID 11567020) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is 1,4-diazabicyclo[3.2.2]nonan-4-yl-(6-ethoxy-1,2-benzothiazol-3-yl)methanone;formic acid.

Molecular Properties

Compound Name1,4-diazabicyclo[3.2.2]nonan-4-yl-(6-ethoxy-1,2-benzothiazol-3-yl)methanone;formic acid
PubChem CID11567020
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Name1,4-diazabicyclo[3.2.2]nonan-4-yl-(6-ethoxy-1,2-benzothiazol-3-yl)methanone;formic acid
SMILESCCOc1ccc2c(C(=O)N3CCN4CCC3CC4)nsc2c1.O=CO
InChIInChI=1S/C17H21N3O2S.CH2O2/c1-2-22-13-3-4-14-15(11-13)23-18-16(14)17(21)20-10-9-19-7-5-12(20)6-8-19;2-1-3/h3-4,11-12H,2,5-10H2,1H3;1H,(H,2,3)
InChIKeyLAXHMBDZQHPTMU-UHFFFAOYSA-N
XLogP2.32
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-diazabicyclo[3.2.2]nonan-4-yl-(6-ethoxy-1,2-benzothiazol-3-yl)methanone;formic acid?
The IUPAC name of 1,4-diazabicyclo[3.2.2]nonan-4-yl-(6-ethoxy-1,2-benzothiazol-3-yl)methanone;formic acid (CID 11567020) is 1,4-diazabicyclo[3.2.2]nonan-4-yl-(6-ethoxy-1,2-benzothiazol-3-yl)methanone;formic acid.
What is the SMILES notation for 1,4-diazabicyclo[3.2.2]nonan-4-yl-(6-ethoxy-1,2-benzothiazol-3-yl)methanone;formic acid?
The canonical SMILES for 1,4-diazabicyclo[3.2.2]nonan-4-yl-(6-ethoxy-1,2-benzothiazol-3-yl)methanone;formic acid is CCOc1ccc2c(C(=O)N3CCN4CCC3CC4)nsc2c1.O=CO.
What is the InChIKey of 1,4-diazabicyclo[3.2.2]nonan-4-yl-(6-ethoxy-1,2-benzothiazol-3-yl)methanone;formic acid?
The InChIKey is LAXHMBDZQHPTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S.CH2O2/c1-2-22-13-3-4-14-15(11-13)23-18-16(14)17(21)20-10-9-19-7-5-12(20)6-8-19;2-1-3/h3-4,11-12H,2,5-10H2,1H3;1H,(H,2,3).
What are the key properties of 1,4-diazabicyclo[3.2.2]nonan-4-yl-(6-ethoxy-1,2-benzothiazol-3-yl)methanone;formic acid?
1,4-diazabicyclo[3.2.2]nonan-4-yl-(6-ethoxy-1,2-benzothiazol-3-yl)methanone;formic acid has a molecular weight of 377.47 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazabicyclo[3.2.2]nonan-4-yl-(6-ethoxy-1,2-benzothiazol-3-yl)methanone;formic acid is sourced from PubChem (CID 11567020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).