5-[[2-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one

C24H27FN6O3S — CID 66669785

About 5-[[2-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one

5-[[2-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one (PubChem CID 66669785) has the molecular formula C24H27FN6O3S and a molecular weight of 498.58 g/mol. Its IUPAC name is 5-[[2-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one.

Molecular Properties

• Compound Name: 5-[[2-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
• PubChem CID: 66669785
• Molecular Formula: C24H27FN6O3S
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.18
• IUPAC Name: 5-[[2-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
• SMILES: CN1CC(Nc2nc(N3CCC(c4nc5cc(F)ccc5o4)CC3)nc3c2S(=O)CC3)CCC1=O
• InChI: InChI=1S/C24H27FN6O3S/c1-30-13-16(3-5-20(30)32)26-22-21-17(8-11-35(21)33)28-24(29-22)31-9-6-14(7-10-31)23-27-18-12-15(25)2-4-19(18)34-23/h2,4,12,14,16H,3,5-11,13H2,1H3,(H,26,28,29)
• InChIKey: SWSYHEKCXPXOTP-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 104.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?

The IUPAC name of 5-[[2-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one (CID 66669785) is 5-[[2-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one.

What is the SMILES notation for 5-[[2-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?

The canonical SMILES for 5-[[2-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one is CN1CC(Nc2nc(N3CCC(c4nc5cc(F)ccc5o4)CC3)nc3c2S(=O)CC3)CCC1=O.

What is the InChIKey of 5-[[2-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?

The InChIKey is SWSYHEKCXPXOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O3S/c1-30-13-16(3-5-20(30)32)26-22-21-17(8-11-35(21)33)28-24(29-22)31-9-6-14(7-10-31)23-27-18-12-15(25)2-4-19(18)34-23/h2,4,12,14,16H,3,5-11,13H2,1H3,(H,26,28,29).

What are the key properties of 5-[[2-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?

5-[[2-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one has a molecular weight of 498.58 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one is sourced from PubChem (CID 66669785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).