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

C30H31F2N5O3S — CID 58117733

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

(5S)-5-[[2-[4-(4-fluorobenzoyl)-4-(4-fluorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one (PubChem CID 58117733) has the molecular formula C30H31F2N5O3S and a molecular weight of 579.67 g/mol. Its IUPAC name is (5S)-5-[[2-[4-(4-fluorobenzoyl)-4-(4-fluorophenyl)piperidin-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-(4-fluorobenzoyl)-4-(4-fluorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
• PubChem CID: 58117733
• Molecular Formula: C30H31F2N5O3S
• Molecular Weight: 579.67 g/mol
• Exact Mass: 579.21
• IUPAC Name: (5S)-5-[[2-[4-(4-fluorobenzoyl)-4-(4-fluorophenyl)piperidin-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(=O)c4ccc(F)cc4)(c4ccc(F)cc4)CC3)nc3c2S(=O)CC3)CCC1=O
• InChI: InChI=1S/C30H31F2N5O3S/c1-36-18-23(10-11-25(36)38)33-28-26-24(12-17-41(26)40)34-29(35-28)37-15-13-30(14-16-37,20-4-8-22(32)9-5-20)27(39)19-2-6-21(31)7-3-19/h2-9,23H,10-18H2,1H3,(H,33,34,35)/t23-,41?/m0/s1
• InChIKey: XBLYIKRJSVCVGQ-OYHTZHFSSA-N
• XLogP: 3.87
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.67
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[2-[4-(4-fluorobenzoyl)-4-(4-fluorophenyl)piperidin-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-(4-fluorobenzoyl)-4-(4-fluorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one (CID 58117733) is (5S)-5-[[2-[4-(4-fluorobenzoyl)-4-(4-fluorophenyl)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 (5S)-5-[[2-[4-(4-fluorobenzoyl)-4-(4-fluorophenyl)piperidin-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-(4-fluorobenzoyl)-4-(4-fluorophenyl)piperidin-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(=O)c4ccc(F)cc4)(c4ccc(F)cc4)CC3)nc3c2S(=O)CC3)CCC1=O.

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

The InChIKey is XBLYIKRJSVCVGQ-OYHTZHFSSA-N. The full InChI is InChI=1S/C30H31F2N5O3S/c1-36-18-23(10-11-25(36)38)33-28-26-24(12-17-41(26)40)34-29(35-28)37-15-13-30(14-16-37,20-4-8-22(32)9-5-20)27(39)19-2-6-21(31)7-3-19/h2-9,23H,10-18H2,1H3,(H,33,34,35)/t23-,41?/m0/s1.

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

(5S)-5-[[2-[4-(4-fluorobenzoyl)-4-(4-fluorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one has a molecular weight of 579.67 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[2-[4-(4-fluorobenzoyl)-4-(4-fluorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one is sourced from PubChem (CID 58117733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).