8-[2-amino-5-(1,2-dimethyl-2-oxo-2,1-benzothiazol-5-yl)-3-fluoro-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C21H24FN5O3S — CID 123694091

IUPAC8-[2-amino-5-(1,2-dimethyl-2-oxo-2,1-benzothiazol-5-yl)-3-fluoro-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCN1c2ccc(-c3cnc(N)c(F)c3N3CCC4(CC3)CNC(=O)O4)cc2C=S1(C)=O
InChIInChI=1S/C21H24FN5O3S/c1-26-16-4-3-13(9-14(16)11-31(26,2)29)15-10-24-19(23)17(22)18(15)27-7-5-21(6-8-27)12-25-20(28)30-21/h3-4,9-11H,5-8,12H2,1-2H3,(H2,23,24)(H,25,28)
InChIKeyUHEXWFSYAFXMBQ-UHFFFAOYSA-N
MW445.52 g/mol
LogP1.98
Rot. Bonds2

About 8-[2-amino-5-(1,2-dimethyl-2-oxo-2,1-benzothiazol-5-yl)-3-fluoro-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

8-[2-amino-5-(1,2-dimethyl-2-oxo-2,1-benzothiazol-5-yl)-3-fluoro-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 123694091) has the molecular formula C21H24FN5O3S and a molecular weight of 445.52 g/mol. Its IUPAC name is 8-[2-amino-5-(1,2-dimethyl-2-oxo-2,1-benzothiazol-5-yl)-3-fluoro-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[2-amino-5-(1,2-dimethyl-2-oxo-2,1-benzothiazol-5-yl)-3-fluoro-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID123694091
Molecular FormulaC21H24FN5O3S
Molecular Weight445.52 g/mol
Exact Mass445.16
IUPAC Name8-[2-amino-5-(1,2-dimethyl-2-oxo-2,1-benzothiazol-5-yl)-3-fluoro-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCN1c2ccc(-c3cnc(N)c(F)c3N3CCC4(CC3)CNC(=O)O4)cc2C=S1(C)=O
InChIInChI=1S/C21H24FN5O3S/c1-26-16-4-3-13(9-14(16)11-31(26,2)29)15-10-24-19(23)17(22)18(15)27-7-5-21(6-8-27)12-25-20(28)30-21/h3-4,9-11H,5-8,12H2,1-2H3,(H2,23,24)(H,25,28)
InChIKeyUHEXWFSYAFXMBQ-UHFFFAOYSA-N
XLogP1.98
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[2-amino-5-(1,2-dimethyl-2-oxo-2,1-benzothiazol-5-yl)-3-fluoro-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-[2-amino-5-(1,2-dimethyl-2-oxo-2,1-benzothiazol-5-yl)-3-fluoro-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 123694091) is 8-[2-amino-5-(1,2-dimethyl-2-oxo-2,1-benzothiazol-5-yl)-3-fluoro-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[2-amino-5-(1,2-dimethyl-2-oxo-2,1-benzothiazol-5-yl)-3-fluoro-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[2-amino-5-(1,2-dimethyl-2-oxo-2,1-benzothiazol-5-yl)-3-fluoro-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CN1c2ccc(-c3cnc(N)c(F)c3N3CCC4(CC3)CNC(=O)O4)cc2C=S1(C)=O.
What is the InChIKey of 8-[2-amino-5-(1,2-dimethyl-2-oxo-2,1-benzothiazol-5-yl)-3-fluoro-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is UHEXWFSYAFXMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O3S/c1-26-16-4-3-13(9-14(16)11-31(26,2)29)15-10-24-19(23)17(22)18(15)27-7-5-21(6-8-27)12-25-20(28)30-21/h3-4,9-11H,5-8,12H2,1-2H3,(H2,23,24)(H,25,28).
What are the key properties of 8-[2-amino-5-(1,2-dimethyl-2-oxo-2,1-benzothiazol-5-yl)-3-fluoro-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
8-[2-amino-5-(1,2-dimethyl-2-oxo-2,1-benzothiazol-5-yl)-3-fluoro-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 445.52 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-amino-5-(1,2-dimethyl-2-oxo-2,1-benzothiazol-5-yl)-3-fluoro-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 123694091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).