2-[4-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-methylacetamide

C27H30ClN5O3S — CID 178121001

About 2-[4-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-methylacetamide

2-[4-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-methylacetamide (PubChem CID 178121001) has the molecular formula C27H30ClN5O3S and a molecular weight of 540.09 g/mol. Its IUPAC name is 2-[4-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[4-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-methylacetamide
• PubChem CID: 178121001
• Molecular Formula: C27H30ClN5O3S
• Molecular Weight: 540.09 g/mol
• Exact Mass: 539.18
• IUPAC Name: 2-[4-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-methylacetamide
• SMILES: CNC(=O)Cc1ccc(Nc2nc(N3CCC(c4ccc(Cl)cc4)CC3)nc3c2S(=O)(=O)CCC3)cc1
• InChI: InChI=1S/C27H30ClN5O3S/c1-29-24(34)17-18-4-10-22(11-5-18)30-26-25-23(3-2-16-37(25,35)36)31-27(32-26)33-14-12-20(13-15-33)19-6-8-21(28)9-7-19/h4-11,20H,2-3,12-17H2,1H3,(H,29,34)(H,30,31,32)
• InChIKey: JPFBCIZYMMMHJP-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.09
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-methylacetamide?

The IUPAC name of 2-[4-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-methylacetamide (CID 178121001) is 2-[4-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-methylacetamide.

What is the SMILES notation for 2-[4-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-methylacetamide?

The canonical SMILES for 2-[4-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-methylacetamide is CNC(=O)Cc1ccc(Nc2nc(N3CCC(c4ccc(Cl)cc4)CC3)nc3c2S(=O)(=O)CCC3)cc1.

What is the InChIKey of 2-[4-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-methylacetamide?

The InChIKey is JPFBCIZYMMMHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O3S/c1-29-24(34)17-18-4-10-22(11-5-18)30-26-25-23(3-2-16-37(25,35)36)31-27(32-26)33-14-12-20(13-15-33)19-6-8-21(28)9-7-19/h4-11,20H,2-3,12-17H2,1H3,(H,29,34)(H,30,31,32).

What are the key properties of 2-[4-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-methylacetamide?

2-[4-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-methylacetamide has a molecular weight of 540.09 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-methylacetamide is sourced from PubChem (CID 178121001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).