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

C29H31F2N5OS — CID 167576200

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

8-fluoro-6-[5-fluoro-2-[[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine (PubChem CID 167576200) has the molecular formula C29H31F2N5OS and a molecular weight of 535.66 g/mol. Its IUPAC name is 8-fluoro-6-[5-fluoro-2-[[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-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-[[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 167576200
• Molecular Formula: C29H31F2N5OS
• Molecular Weight: 535.66 g/mol
• Exact Mass: 535.22
• IUPAC Name: 8-fluoro-6-[5-fluoro-2-[[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
• SMILES: CC(C)N1CCOc2c(F)cc(-c3nc(Cc4ccc5sc(C6CCN(C)CC6)nc5c4)ncc3F)cc21
• InChI: InChI=1S/C29H31F2N5OS/c1-17(2)36-10-11-37-28-21(30)14-20(15-24(28)36)27-22(31)16-32-26(34-27)13-18-4-5-25-23(12-18)33-29(38-25)19-6-8-35(3)9-7-19/h4-5,12,14-17,19H,6-11,13H2,1-3H3
• InChIKey: GOJAIJNVPARKMQ-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 54.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.66
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-6-[5-fluoro-2-[[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-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-[[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine (CID 167576200) is 8-fluoro-6-[5-fluoro-2-[[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-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-[[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-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-[[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine is CC(C)N1CCOc2c(F)cc(-c3nc(Cc4ccc5sc(C6CCN(C)CC6)nc5c4)ncc3F)cc21.

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

The InChIKey is GOJAIJNVPARKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N5OS/c1-17(2)36-10-11-37-28-21(30)14-20(15-24(28)36)27-22(31)16-32-26(34-27)13-18-4-5-25-23(12-18)33-29(38-25)19-6-8-35(3)9-7-19/h4-5,12,14-17,19H,6-11,13H2,1-3H3.

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

8-fluoro-6-[5-fluoro-2-[[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 535.66 g/mol, XLogP of 6.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-fluoro-6-[5-fluoro-2-[[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 167576200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).