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

C20H22FN5O3S — CID 144611854

IUPAC8-[2-amino-3-fluoro-5-(1-methyl-2-oxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCN1c2ccc(-c3cnc(N)c(F)c3N3CCC4(CC3)CNC(=O)O4)cc2CS1=O
InChIInChI=1S/C20H22FN5O3S/c1-25-15-3-2-12(8-13(15)10-30(25)28)14-9-23-18(22)16(21)17(14)26-6-4-20(5-7-26)11-24-19(27)29-20/h2-3,8-9H,4-7,10-11H2,1H3,(H2,22,23)(H,24,27)
InChIKeyFJXNWSFLKZVGBP-UHFFFAOYSA-N
MW431.49 g/mol
LogP2.16
Rot. Bonds2

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

8-[2-amino-3-fluoro-5-(1-methyl-2-oxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 144611854) has the molecular formula C20H22FN5O3S and a molecular weight of 431.49 g/mol. Its IUPAC name is 8-[2-amino-3-fluoro-5-(1-methyl-2-oxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[2-amino-3-fluoro-5-(1-methyl-2-oxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID144611854
Molecular FormulaC20H22FN5O3S
Molecular Weight431.49 g/mol
Exact Mass431.14
IUPAC Name8-[2-amino-3-fluoro-5-(1-methyl-2-oxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCN1c2ccc(-c3cnc(N)c(F)c3N3CCC4(CC3)CNC(=O)O4)cc2CS1=O
InChIInChI=1S/C20H22FN5O3S/c1-25-15-3-2-12(8-13(15)10-30(25)28)14-9-23-18(22)16(21)17(14)26-6-4-20(5-7-26)11-24-19(27)29-20/h2-3,8-9H,4-7,10-11H2,1H3,(H2,22,23)(H,24,27)
InChIKeyFJXNWSFLKZVGBP-UHFFFAOYSA-N
XLogP2.16
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[2-amino-3-fluoro-5-(1-methyl-2-oxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-[2-amino-3-fluoro-5-(1-methyl-2-oxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 144611854) is 8-[2-amino-3-fluoro-5-(1-methyl-2-oxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[2-amino-3-fluoro-5-(1-methyl-2-oxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[2-amino-3-fluoro-5-(1-methyl-2-oxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CN1c2ccc(-c3cnc(N)c(F)c3N3CCC4(CC3)CNC(=O)O4)cc2CS1=O.
What is the InChIKey of 8-[2-amino-3-fluoro-5-(1-methyl-2-oxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is FJXNWSFLKZVGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O3S/c1-25-15-3-2-12(8-13(15)10-30(25)28)14-9-23-18(22)16(21)17(14)26-6-4-20(5-7-26)11-24-19(27)29-20/h2-3,8-9H,4-7,10-11H2,1H3,(H2,22,23)(H,24,27).
What are the key properties of 8-[2-amino-3-fluoro-5-(1-methyl-2-oxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
8-[2-amino-3-fluoro-5-(1-methyl-2-oxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 431.49 g/mol, XLogP of 2.16, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-amino-3-fluoro-5-(1-methyl-2-oxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 144611854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).