6-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C28H34F2N6O2S — CID 176681602

About 6-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

6-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 176681602) has the molecular formula C28H34F2N6O2S and a molecular weight of 556.68 g/mol. Its IUPAC name is 6-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

• Compound Name: 6-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• PubChem CID: 176681602
• Molecular Formula: C28H34F2N6O2S
• Molecular Weight: 556.68 g/mol
• Exact Mass: 556.24
• IUPAC Name: 6-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• SMILES: CN[C@@H]1CCN(C(=O)N2CCN(Cc3cnc4sccn4c3=O)C3(CCCC3)C2)[C@H](c2cc(F)ccc2F)C1
• InChI: InChI=1S/C28H34F2N6O2S/c1-31-21-6-9-35(24(15-21)22-14-20(29)4-5-23(22)30)27(38)33-10-11-34(28(18-33)7-2-3-8-28)17-19-16-32-26-36(25(19)37)12-13-39-26/h4-5,12-14,16,21,24,31H,2-3,6-11,15,17-18H2,1H3/t21-,24+/m1/s1
• InChIKey: SNLDKLSCKAVRNW-QPPBQGQZSA-N
• XLogP: 4.01
• TPSA: 73.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.68
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?

The IUPAC name of 6-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 176681602) is 6-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

What is the SMILES notation for 6-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?

The canonical SMILES for 6-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is CN[C@@H]1CCN(C(=O)N2CCN(Cc3cnc4sccn4c3=O)C3(CCCC3)C2)[C@H](c2cc(F)ccc2F)C1.

What is the InChIKey of 6-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?

The InChIKey is SNLDKLSCKAVRNW-QPPBQGQZSA-N. The full InChI is InChI=1S/C28H34F2N6O2S/c1-31-21-6-9-35(24(15-21)22-14-20(29)4-5-23(22)30)27(38)33-10-11-34(28(18-33)7-2-3-8-28)17-19-16-32-26-36(25(19)37)12-13-39-26/h4-5,12-14,16,21,24,31H,2-3,6-11,15,17-18H2,1H3/t21-,24+/m1/s1.

What are the key properties of 6-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?

6-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 556.68 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 176681602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).