6-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-3-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one

C31H33F2N5O3S — CID 156775165

About 6-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-3-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one

6-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-3-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one (PubChem CID 156775165) has the molecular formula C31H33F2N5O3S and a molecular weight of 593.70 g/mol. Its IUPAC name is 6-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-3-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-3-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one
• PubChem CID: 156775165
• Molecular Formula: C31H33F2N5O3S
• Molecular Weight: 593.70 g/mol
• Exact Mass: 593.23
• IUPAC Name: 6-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-3-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one
• SMILES: CNC1Cc2ccc(-c3snc4c(=O)n(CC5(O)CCN(C(=O)CC(c6ccccc6)C(F)F)CC5)cnc34)cc2C1
• InChI: InChI=1S/C31H33F2N5O3S/c1-34-23-14-20-7-8-21(13-22(20)15-23)28-26-27(36-42-28)30(40)38(18-35-26)17-31(41)9-11-37(12-10-31)25(39)16-24(29(32)33)19-5-3-2-4-6-19/h2-8,13,18,23-24,29,34,41H,9-12,14-17H2,1H3
• InChIKey: OWWMEHRKNUQFCN-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 100.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.70
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-3-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one?

The IUPAC name of 6-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-3-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one (CID 156775165) is 6-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-3-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-3-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one?

The canonical SMILES for 6-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-3-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one is CNC1Cc2ccc(-c3snc4c(=O)n(CC5(O)CCN(C(=O)CC(c6ccccc6)C(F)F)CC5)cnc34)cc2C1.

What is the InChIKey of 6-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-3-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one?

The InChIKey is OWWMEHRKNUQFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N5O3S/c1-34-23-14-20-7-8-21(13-22(20)15-23)28-26-27(36-42-28)30(40)38(18-35-26)17-31(41)9-11-37(12-10-31)25(39)16-24(29(32)33)19-5-3-2-4-6-19/h2-8,13,18,23-24,29,34,41H,9-12,14-17H2,1H3.

What are the key properties of 6-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-3-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one?

6-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-3-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one has a molecular weight of 593.70 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-3-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 156775165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).