4-[2-cyclopropyl-6-methoxy-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)pyrimido[4,5-e]thiazin-3-yl]-7-fluoro-1,3-benzothiazol-2-amine

C23H24FN7O2S2 — CID 166534105

About 4-[2-cyclopropyl-6-methoxy-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)pyrimido[4,5-e]thiazin-3-yl]-7-fluoro-1,3-benzothiazol-2-amine

4-[2-cyclopropyl-6-methoxy-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)pyrimido[4,5-e]thiazin-3-yl]-7-fluoro-1,3-benzothiazol-2-amine (PubChem CID 166534105) has the molecular formula C23H24FN7O2S2 and a molecular weight of 513.62 g/mol. Its IUPAC name is 4-[2-cyclopropyl-6-methoxy-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)pyrimido[4,5-e]thiazin-3-yl]-7-fluoro-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: 4-[2-cyclopropyl-6-methoxy-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)pyrimido[4,5-e]thiazin-3-yl]-7-fluoro-1,3-benzothiazol-2-amine
• PubChem CID: 166534105
• Molecular Formula: C23H24FN7O2S2
• Molecular Weight: 513.62 g/mol
• Exact Mass: 513.14
• IUPAC Name: 4-[2-cyclopropyl-6-methoxy-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)pyrimido[4,5-e]thiazin-3-yl]-7-fluoro-1,3-benzothiazol-2-amine
• SMILES: COc1nc2c(c(N3C4CNCC3COC4)n1)SN(C1CC1)C(c1ccc(F)c3sc(N)nc13)=C2
• InChI: InChI=1S/C23H24FN7O2S2/c1-32-23-27-16-6-17(14-4-5-15(24)19-18(14)28-22(25)34-19)31(11-2-3-11)35-20(16)21(29-23)30-12-7-26-8-13(30)10-33-9-12/h4-6,11-13,26H,2-3,7-10H2,1H3,(H2,25,28)
• InChIKey: LNPSTFQAOBVOAY-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.62
LogP ≤ 5	2.98
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-[2-cyclopropyl-6-methoxy-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)pyrimido[4,5-e]thiazin-3-yl]-7-fluoro-1,3-benzothiazol-2-amine?

The IUPAC name of 4-[2-cyclopropyl-6-methoxy-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)pyrimido[4,5-e]thiazin-3-yl]-7-fluoro-1,3-benzothiazol-2-amine (CID 166534105) is 4-[2-cyclopropyl-6-methoxy-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)pyrimido[4,5-e]thiazin-3-yl]-7-fluoro-1,3-benzothiazol-2-amine.

What is the SMILES notation for 4-[2-cyclopropyl-6-methoxy-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)pyrimido[4,5-e]thiazin-3-yl]-7-fluoro-1,3-benzothiazol-2-amine?

The canonical SMILES for 4-[2-cyclopropyl-6-methoxy-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)pyrimido[4,5-e]thiazin-3-yl]-7-fluoro-1,3-benzothiazol-2-amine is COc1nc2c(c(N3C4CNCC3COC4)n1)SN(C1CC1)C(c1ccc(F)c3sc(N)nc13)=C2.

What is the InChIKey of 4-[2-cyclopropyl-6-methoxy-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)pyrimido[4,5-e]thiazin-3-yl]-7-fluoro-1,3-benzothiazol-2-amine?

The InChIKey is LNPSTFQAOBVOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN7O2S2/c1-32-23-27-16-6-17(14-4-5-15(24)19-18(14)28-22(25)34-19)31(11-2-3-11)35-20(16)21(29-23)30-12-7-26-8-13(30)10-33-9-12/h4-6,11-13,26H,2-3,7-10H2,1H3,(H2,25,28).

What are the key properties of 4-[2-cyclopropyl-6-methoxy-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)pyrimido[4,5-e]thiazin-3-yl]-7-fluoro-1,3-benzothiazol-2-amine?

4-[2-cyclopropyl-6-methoxy-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)pyrimido[4,5-e]thiazin-3-yl]-7-fluoro-1,3-benzothiazol-2-amine has a molecular weight of 513.62 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-cyclopropyl-6-methoxy-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)pyrimido[4,5-e]thiazin-3-yl]-7-fluoro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 166534105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).