N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide

C26H41N5O4S2 — CID 3329683

About N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide

N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide (PubChem CID 3329683) has the molecular formula C26H41N5O4S2 and a molecular weight of 551.78 g/mol. Its IUPAC name is N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
• PubChem CID: 3329683
• Molecular Formula: C26H41N5O4S2
• Molecular Weight: 551.78 g/mol
• Exact Mass: 551.26
• IUPAC Name: N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
• SMILES: Cc1sc2ncn(CC(=O)NCCCN3CC(C)CC(C)C3)c(=O)c2c1S(=O)(=O)N1CC(C)CC(C)C1
• InChI: InChI=1S/C26H41N5O4S2/c1-17-9-18(2)12-29(11-17)8-6-7-27-22(32)15-30-16-28-25-23(26(30)33)24(21(5)36-25)37(34,35)31-13-19(3)10-20(4)14-31/h16-20H,6-15H2,1-5H3,(H,27,32)
• InChIKey: GDMKWXTWPZWAIF-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 104.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.78
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?

The IUPAC name of N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide (CID 3329683) is N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide.

What is the SMILES notation for N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?

The canonical SMILES for N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide is Cc1sc2ncn(CC(=O)NCCCN3CC(C)CC(C)C3)c(=O)c2c1S(=O)(=O)N1CC(C)CC(C)C1.

What is the InChIKey of N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?

The InChIKey is GDMKWXTWPZWAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N5O4S2/c1-17-9-18(2)12-29(11-17)8-6-7-27-22(32)15-30-16-28-25-23(26(30)33)24(21(5)36-25)37(34,35)31-13-19(3)10-20(4)14-31/h16-20H,6-15H2,1-5H3,(H,27,32).

What are the key properties of N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?

N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide has a molecular weight of 551.78 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 3329683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).