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

C25H29FN6O3S — CID 58117720

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

(5S)-5-[[2-[4-(5-fluoro-1,3-benzoxazol-2-yl)-4-methylpiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one (PubChem CID 58117720) has the molecular formula C25H29FN6O3S and a molecular weight of 512.61 g/mol. Its IUPAC name is (5S)-5-[[2-[4-(5-fluoro-1,3-benzoxazol-2-yl)-4-methylpiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[[2-[4-(5-fluoro-1,3-benzoxazol-2-yl)-4-methylpiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
• PubChem CID: 58117720
• Molecular Formula: C25H29FN6O3S
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.20
• IUPAC Name: (5S)-5-[[2-[4-(5-fluoro-1,3-benzoxazol-2-yl)-4-methylpiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
• SMILES: CN1C[C@@H](Nc2nc(N3CCC(C)(c4nc5cc(F)ccc5o4)CC3)nc3c2S(=O)CC3)CCC1=O
• InChI: InChI=1S/C25H29FN6O3S/c1-25(23-28-18-13-15(26)3-5-19(18)35-23)8-10-32(11-9-25)24-29-17-7-12-36(34)21(17)22(30-24)27-16-4-6-20(33)31(2)14-16/h3,5,13,16H,4,6-12,14H2,1-2H3,(H,27,29,30)/t16-,36?/m0/s1
• InChIKey: WIEJVRGXOGKDQY-YVWFHNOASA-N
• XLogP: 3.01
• TPSA: 104.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (5S)-5-[[2-[4-(5-fluoro-1,3-benzoxazol-2-yl)-4-methylpiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one (CID 58117720) is (5S)-5-[[2-[4-(5-fluoro-1,3-benzoxazol-2-yl)-4-methylpiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one.

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

The canonical SMILES for (5S)-5-[[2-[4-(5-fluoro-1,3-benzoxazol-2-yl)-4-methylpiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one is CN1C[C@@H](Nc2nc(N3CCC(C)(c4nc5cc(F)ccc5o4)CC3)nc3c2S(=O)CC3)CCC1=O.

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

The InChIKey is WIEJVRGXOGKDQY-YVWFHNOASA-N. The full InChI is InChI=1S/C25H29FN6O3S/c1-25(23-28-18-13-15(26)3-5-19(18)35-23)8-10-32(11-9-25)24-29-17-7-12-36(34)21(17)22(30-24)27-16-4-6-20(33)31(2)14-16/h3,5,13,16H,4,6-12,14H2,1-2H3,(H,27,29,30)/t16-,36?/m0/s1.

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

(5S)-5-[[2-[4-(5-fluoro-1,3-benzoxazol-2-yl)-4-methylpiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one has a molecular weight of 512.61 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[2-[4-(5-fluoro-1,3-benzoxazol-2-yl)-4-methylpiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one is sourced from PubChem (CID 58117720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).