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

C17H18F3N3O4S — CID 11625863

IUPAC1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]methanone;formic acid
SMILESO=C(c1nsc2cc(OC(F)(F)F)ccc12)N1CCN2CCC1CC2.O=CO
InChIInChI=1S/C16H16F3N3O2S.CH2O2/c17-16(18,19)24-11-1-2-12-13(9-11)25-20-14(12)15(23)22-8-7-21-5-3-10(22)4-6-21;2-1-3/h1-2,9-10H,3-8H2;1H,(H,2,3)
InChIKeyAYVUAQKIHFNWIX-UHFFFAOYSA-N
MW417.41 g/mol
LogP2.82
Rot. Bonds2

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

1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]methanone;formic acid (PubChem CID 11625863) has the molecular formula C17H18F3N3O4S and a molecular weight of 417.41 g/mol. Its IUPAC name is 1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]methanone;formic acid.

Molecular Properties

Compound Name1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]methanone;formic acid
PubChem CID11625863
Molecular FormulaC17H18F3N3O4S
Molecular Weight417.41 g/mol
Exact Mass417.10
IUPAC Name1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]methanone;formic acid
SMILESO=C(c1nsc2cc(OC(F)(F)F)ccc12)N1CCN2CCC1CC2.O=CO
InChIInChI=1S/C16H16F3N3O2S.CH2O2/c17-16(18,19)24-11-1-2-12-13(9-11)25-20-14(12)15(23)22-8-7-21-5-3-10(22)4-6-21;2-1-3/h1-2,9-10H,3-8H2;1H,(H,2,3)
InChIKeyAYVUAQKIHFNWIX-UHFFFAOYSA-N
XLogP2.82
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 52.82
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-(trifluoromethoxy)-1,2-benzothiazol-3-yl]methanone;formic acid?
The IUPAC name of 1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]methanone;formic acid (CID 11625863) is 1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]methanone;formic acid.
What is the SMILES notation for 1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]methanone;formic acid?
The canonical SMILES for 1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]methanone;formic acid is O=C(c1nsc2cc(OC(F)(F)F)ccc12)N1CCN2CCC1CC2.O=CO.
What is the InChIKey of 1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]methanone;formic acid?
The InChIKey is AYVUAQKIHFNWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O2S.CH2O2/c17-16(18,19)24-11-1-2-12-13(9-11)25-20-14(12)15(23)22-8-7-21-5-3-10(22)4-6-21;2-1-3/h1-2,9-10H,3-8H2;1H,(H,2,3).
What are the key properties of 1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]methanone;formic acid?
1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]methanone;formic acid has a molecular weight of 417.41 g/mol, XLogP of 2.82, 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-(trifluoromethoxy)-1,2-benzothiazol-3-yl]methanone;formic acid is sourced from PubChem (CID 11625863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).