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

C17H21N3O4S — CID 11667692

IUPAC1,4-diazabicyclo[3.2.2]nonan-4-yl-(6-methoxy-1,2-benzothiazol-3-yl)methanone;formic acid
SMILESCOc1ccc2c(C(=O)N3CCN4CCC3CC4)nsc2c1.O=CO
InChIInChI=1S/C16H19N3O2S.CH2O2/c1-21-12-2-3-13-14(10-12)22-17-15(13)16(20)19-9-8-18-6-4-11(19)5-7-18;2-1-3/h2-3,10-11H,4-9H2,1H3;1H,(H,2,3)
InChIKeySBLSMHYHXSJHLX-UHFFFAOYSA-N
MW363.44 g/mol
LogP1.93
Rot. Bonds2

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

1,4-diazabicyclo[3.2.2]nonan-4-yl-(6-methoxy-1,2-benzothiazol-3-yl)methanone;formic acid (PubChem CID 11667692) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is 1,4-diazabicyclo[3.2.2]nonan-4-yl-(6-methoxy-1,2-benzothiazol-3-yl)methanone;formic acid.

Molecular Properties

Compound Name1,4-diazabicyclo[3.2.2]nonan-4-yl-(6-methoxy-1,2-benzothiazol-3-yl)methanone;formic acid
PubChem CID11667692
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Name1,4-diazabicyclo[3.2.2]nonan-4-yl-(6-methoxy-1,2-benzothiazol-3-yl)methanone;formic acid
SMILESCOc1ccc2c(C(=O)N3CCN4CCC3CC4)nsc2c1.O=CO
InChIInChI=1S/C16H19N3O2S.CH2O2/c1-21-12-2-3-13-14(10-12)22-17-15(13)16(20)19-9-8-18-6-4-11(19)5-7-18;2-1-3/h2-3,10-11H,4-9H2,1H3;1H,(H,2,3)
InChIKeySBLSMHYHXSJHLX-UHFFFAOYSA-N
XLogP1.93
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.93
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-methoxy-1,2-benzothiazol-3-yl)methanone;formic acid?
The IUPAC name of 1,4-diazabicyclo[3.2.2]nonan-4-yl-(6-methoxy-1,2-benzothiazol-3-yl)methanone;formic acid (CID 11667692) is 1,4-diazabicyclo[3.2.2]nonan-4-yl-(6-methoxy-1,2-benzothiazol-3-yl)methanone;formic acid.
What is the SMILES notation for 1,4-diazabicyclo[3.2.2]nonan-4-yl-(6-methoxy-1,2-benzothiazol-3-yl)methanone;formic acid?
The canonical SMILES for 1,4-diazabicyclo[3.2.2]nonan-4-yl-(6-methoxy-1,2-benzothiazol-3-yl)methanone;formic acid is COc1ccc2c(C(=O)N3CCN4CCC3CC4)nsc2c1.O=CO.
What is the InChIKey of 1,4-diazabicyclo[3.2.2]nonan-4-yl-(6-methoxy-1,2-benzothiazol-3-yl)methanone;formic acid?
The InChIKey is SBLSMHYHXSJHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S.CH2O2/c1-21-12-2-3-13-14(10-12)22-17-15(13)16(20)19-9-8-18-6-4-11(19)5-7-18;2-1-3/h2-3,10-11H,4-9H2,1H3;1H,(H,2,3).
What are the key properties of 1,4-diazabicyclo[3.2.2]nonan-4-yl-(6-methoxy-1,2-benzothiazol-3-yl)methanone;formic acid?
1,4-diazabicyclo[3.2.2]nonan-4-yl-(6-methoxy-1,2-benzothiazol-3-yl)methanone;formic acid has a molecular weight of 363.44 g/mol, XLogP of 1.93, 2 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-methoxy-1,2-benzothiazol-3-yl)methanone;formic acid is sourced from PubChem (CID 11667692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).