8-fluoro-6-[5-fluoro-2-[(5-piperazin-1-yl-1,3-benzothiazol-2-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine

C27H28F2N6OS — CID 167708021

About 8-fluoro-6-[5-fluoro-2-[(5-piperazin-1-yl-1,3-benzothiazol-2-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine

8-fluoro-6-[5-fluoro-2-[(5-piperazin-1-yl-1,3-benzothiazol-2-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine (PubChem CID 167708021) has the molecular formula C27H28F2N6OS and a molecular weight of 522.63 g/mol. Its IUPAC name is 8-fluoro-6-[5-fluoro-2-[(5-piperazin-1-yl-1,3-benzothiazol-2-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: 8-fluoro-6-[5-fluoro-2-[(5-piperazin-1-yl-1,3-benzothiazol-2-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 167708021
• Molecular Formula: C27H28F2N6OS
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.20
• IUPAC Name: 8-fluoro-6-[5-fluoro-2-[(5-piperazin-1-yl-1,3-benzothiazol-2-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
• SMILES: CC(C)N1CCOc2c(F)cc(-c3nc(Cc4nc5cc(N6CCNCC6)ccc5s4)ncc3F)cc21
• InChI: InChI=1S/C27H28F2N6OS/c1-16(2)35-9-10-36-27-19(28)11-17(12-22(27)35)26-20(29)15-31-24(33-26)14-25-32-21-13-18(3-4-23(21)37-25)34-7-5-30-6-8-34/h3-4,11-13,15-16,30H,5-10,14H2,1-2H3
• InChIKey: ZJZVFYCKPRBLFJ-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 66.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-6-[5-fluoro-2-[(5-piperazin-1-yl-1,3-benzothiazol-2-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine?

The IUPAC name of 8-fluoro-6-[5-fluoro-2-[(5-piperazin-1-yl-1,3-benzothiazol-2-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine (CID 167708021) is 8-fluoro-6-[5-fluoro-2-[(5-piperazin-1-yl-1,3-benzothiazol-2-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine.

What is the SMILES notation for 8-fluoro-6-[5-fluoro-2-[(5-piperazin-1-yl-1,3-benzothiazol-2-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine?

The canonical SMILES for 8-fluoro-6-[5-fluoro-2-[(5-piperazin-1-yl-1,3-benzothiazol-2-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine is CC(C)N1CCOc2c(F)cc(-c3nc(Cc4nc5cc(N6CCNCC6)ccc5s4)ncc3F)cc21.

What is the InChIKey of 8-fluoro-6-[5-fluoro-2-[(5-piperazin-1-yl-1,3-benzothiazol-2-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine?

The InChIKey is ZJZVFYCKPRBLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N6OS/c1-16(2)35-9-10-36-27-19(28)11-17(12-22(27)35)26-20(29)15-31-24(33-26)14-25-32-21-13-18(3-4-23(21)37-25)34-7-5-30-6-8-34/h3-4,11-13,15-16,30H,5-10,14H2,1-2H3.

What are the key properties of 8-fluoro-6-[5-fluoro-2-[(5-piperazin-1-yl-1,3-benzothiazol-2-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine?

8-fluoro-6-[5-fluoro-2-[(5-piperazin-1-yl-1,3-benzothiazol-2-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 522.63 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-fluoro-6-[5-fluoro-2-[(5-piperazin-1-yl-1,3-benzothiazol-2-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 167708021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).