4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-methoxy-2-(oxetan-3-yl)pyrimido[4,5-e]thiazin-3-yl]-7-fluoro-1,3-benzothiazol-2-amine

C23H23F2N7O2S2 — CID 166533940

About 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-methoxy-2-(oxetan-3-yl)pyrimido[4,5-e]thiazin-3-yl]-7-fluoro-1,3-benzothiazol-2-amine

4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-methoxy-2-(oxetan-3-yl)pyrimido[4,5-e]thiazin-3-yl]-7-fluoro-1,3-benzothiazol-2-amine (PubChem CID 166533940) has the molecular formula C23H23F2N7O2S2 and a molecular weight of 531.61 g/mol. Its IUPAC name is 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-methoxy-2-(oxetan-3-yl)pyrimido[4,5-e]thiazin-3-yl]-7-fluoro-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-methoxy-2-(oxetan-3-yl)pyrimido[4,5-e]thiazin-3-yl]-7-fluoro-1,3-benzothiazol-2-amine
• PubChem CID: 166533940
• Molecular Formula: C23H23F2N7O2S2
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.13
• IUPAC Name: 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-methoxy-2-(oxetan-3-yl)pyrimido[4,5-e]thiazin-3-yl]-7-fluoro-1,3-benzothiazol-2-amine
• SMILES: COc1nc2c(c(N3CC4CCC(C3)N4)n1)SN(C1COC1)C(c1ccc(F)c3sc(N)nc13)=C2F
• InChI: InChI=1S/C23H23F2N7O2S2/c1-33-23-29-17-15(25)18(13-4-5-14(24)19-16(13)28-22(26)35-19)32(12-8-34-9-12)36-20(17)21(30-23)31-6-10-2-3-11(7-31)27-10/h4-5,10-12,27H,2-3,6-9H2,1H3,(H2,26,28)
• InChIKey: TYVWYPVEGFXBSY-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-methoxy-2-(oxetan-3-yl)pyrimido[4,5-e]thiazin-3-yl]-7-fluoro-1,3-benzothiazol-2-amine?

The IUPAC name of 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-methoxy-2-(oxetan-3-yl)pyrimido[4,5-e]thiazin-3-yl]-7-fluoro-1,3-benzothiazol-2-amine (CID 166533940) is 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-methoxy-2-(oxetan-3-yl)pyrimido[4,5-e]thiazin-3-yl]-7-fluoro-1,3-benzothiazol-2-amine.

What is the SMILES notation for 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-methoxy-2-(oxetan-3-yl)pyrimido[4,5-e]thiazin-3-yl]-7-fluoro-1,3-benzothiazol-2-amine?

The canonical SMILES for 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-methoxy-2-(oxetan-3-yl)pyrimido[4,5-e]thiazin-3-yl]-7-fluoro-1,3-benzothiazol-2-amine is COc1nc2c(c(N3CC4CCC(C3)N4)n1)SN(C1COC1)C(c1ccc(F)c3sc(N)nc13)=C2F.

What is the InChIKey of 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-methoxy-2-(oxetan-3-yl)pyrimido[4,5-e]thiazin-3-yl]-7-fluoro-1,3-benzothiazol-2-amine?

The InChIKey is TYVWYPVEGFXBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N7O2S2/c1-33-23-29-17-15(25)18(13-4-5-14(24)19-16(13)28-22(26)35-19)32(12-8-34-9-12)36-20(17)21(30-23)31-6-10-2-3-11(7-31)27-10/h4-5,10-12,27H,2-3,6-9H2,1H3,(H2,26,28).

What are the key properties of 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-methoxy-2-(oxetan-3-yl)pyrimido[4,5-e]thiazin-3-yl]-7-fluoro-1,3-benzothiazol-2-amine?

4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-methoxy-2-(oxetan-3-yl)pyrimido[4,5-e]thiazin-3-yl]-7-fluoro-1,3-benzothiazol-2-amine has a molecular weight of 531.61 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-methoxy-2-(oxetan-3-yl)pyrimido[4,5-e]thiazin-3-yl]-7-fluoro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 166533940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).