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

C20H21FN4O4S — CID 118408043

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

8-[3-fluoro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 118408043) has the molecular formula C20H21FN4O4S and a molecular weight of 432.48 g/mol. Its IUPAC name is 8-[3-fluoro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 8-[3-fluoro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• PubChem CID: 118408043
• Molecular Formula: C20H21FN4O4S
• Molecular Weight: 432.48 g/mol
• Exact Mass: 432.13
• IUPAC Name: 8-[3-fluoro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• SMILES: CN1c2ccc(-c3cncc(F)c3N3CCC4(CC3)CNC(=O)O4)cc2CS1(=O)=O
• InChI: InChI=1S/C20H21FN4O4S/c1-24-17-3-2-13(8-14(17)11-30(24,27)28)15-9-22-10-16(21)18(15)25-6-4-20(5-7-25)12-23-19(26)29-20/h2-3,8-10H,4-7,11-12H2,1H3,(H,23,26)
• InChIKey: CPYTXFOZVKULHY-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.48
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[3-fluoro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The IUPAC name of 8-[3-fluoro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 118408043) is 8-[3-fluoro-5-(1-methyl-2,2-dioxo-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-[3-fluoro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The canonical SMILES for 8-[3-fluoro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CN1c2ccc(-c3cncc(F)c3N3CCC4(CC3)CNC(=O)O4)cc2CS1(=O)=O.

What is the InChIKey of 8-[3-fluoro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The InChIKey is CPYTXFOZVKULHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O4S/c1-24-17-3-2-13(8-14(17)11-30(24,27)28)15-9-22-10-16(21)18(15)25-6-4-20(5-7-25)12-23-19(26)29-20/h2-3,8-10H,4-7,11-12H2,1H3,(H,23,26).

What are the key properties of 8-[3-fluoro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

8-[3-fluoro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 432.48 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-fluoro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 118408043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).