N-[[4-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-fluoro-2-pyridinyl]phenyl]methyl]-6-fluoro-1,3-benzothiazol-2-amine

C25H23F2N3O2S — CID 123379580

About N-[[4-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-fluoro-2-pyridinyl]phenyl]methyl]-6-fluoro-1,3-benzothiazol-2-amine

N-[[4-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-fluoro-2-pyridinyl]phenyl]methyl]-6-fluoro-1,3-benzothiazol-2-amine (PubChem CID 123379580) has the molecular formula C25H23F2N3O2S and a molecular weight of 467.54 g/mol. Its IUPAC name is N-[[4-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-fluoro-2-pyridinyl]phenyl]methyl]-6-fluoro-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: N-[[4-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-fluoro-2-pyridinyl]phenyl]methyl]-6-fluoro-1,3-benzothiazol-2-amine
• PubChem CID: 123379580
• Molecular Formula: C25H23F2N3O2S
• Molecular Weight: 467.54 g/mol
• Exact Mass: 467.15
• IUPAC Name: N-[[4-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-fluoro-2-pyridinyl]phenyl]methyl]-6-fluoro-1,3-benzothiazol-2-amine
• SMILES: CC1(C)OCC(Cc2cnc(-c3ccc(CNc4nc5ccc(F)cc5s4)cc3)c(F)c2)O1
• InChI: InChI=1S/C25H23F2N3O2S/c1-25(2)31-14-19(32-25)9-16-10-20(27)23(28-13-16)17-5-3-15(4-6-17)12-29-24-30-21-8-7-18(26)11-22(21)33-24/h3-8,10-11,13,19H,9,12,14H2,1-2H3,(H,29,30)
• InChIKey: BSADMWIYGABODJ-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 56.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.54
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-fluoro-2-pyridinyl]phenyl]methyl]-6-fluoro-1,3-benzothiazol-2-amine?

The IUPAC name of N-[[4-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-fluoro-2-pyridinyl]phenyl]methyl]-6-fluoro-1,3-benzothiazol-2-amine (CID 123379580) is N-[[4-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-fluoro-2-pyridinyl]phenyl]methyl]-6-fluoro-1,3-benzothiazol-2-amine.

What is the SMILES notation for N-[[4-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-fluoro-2-pyridinyl]phenyl]methyl]-6-fluoro-1,3-benzothiazol-2-amine?

The canonical SMILES for N-[[4-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-fluoro-2-pyridinyl]phenyl]methyl]-6-fluoro-1,3-benzothiazol-2-amine is CC1(C)OCC(Cc2cnc(-c3ccc(CNc4nc5ccc(F)cc5s4)cc3)c(F)c2)O1.

What is the InChIKey of N-[[4-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-fluoro-2-pyridinyl]phenyl]methyl]-6-fluoro-1,3-benzothiazol-2-amine?

The InChIKey is BSADMWIYGABODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O2S/c1-25(2)31-14-19(32-25)9-16-10-20(27)23(28-13-16)17-5-3-15(4-6-17)12-29-24-30-21-8-7-18(26)11-22(21)33-24/h3-8,10-11,13,19H,9,12,14H2,1-2H3,(H,29,30).

What are the key properties of N-[[4-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-fluoro-2-pyridinyl]phenyl]methyl]-6-fluoro-1,3-benzothiazol-2-amine?

N-[[4-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-fluoro-2-pyridinyl]phenyl]methyl]-6-fluoro-1,3-benzothiazol-2-amine has a molecular weight of 467.54 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-fluoro-2-pyridinyl]phenyl]methyl]-6-fluoro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 123379580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).