3-(furan-2-yl)-1-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]propan-1-one

C18H21N5O4S — CID 16670424

About 3-(furan-2-yl)-1-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]propan-1-one

3-(furan-2-yl)-1-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]propan-1-one (PubChem CID 16670424) has the molecular formula C18H21N5O4S and a molecular weight of 403.46 g/mol. Its IUPAC name is 3-(furan-2-yl)-1-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(furan-2-yl)-1-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]propan-1-one
• PubChem CID: 16670424
• Molecular Formula: C18H21N5O4S
• Molecular Weight: 403.46 g/mol
• Exact Mass: 403.13
• IUPAC Name: 3-(furan-2-yl)-1-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]propan-1-one
• SMILES: CS(=O)(=O)c1cnc2ncnn2c1C1CCCN(C(=O)CCc2ccco2)C1
• InChI: InChI=1S/C18H21N5O4S/c1-28(25,26)15-10-19-18-20-12-21-23(18)17(15)13-4-2-8-22(11-13)16(24)7-6-14-5-3-9-27-14/h3,5,9-10,12-13H,2,4,6-8,11H2,1H3
• InChIKey: ZOMFUEQGMJNCQN-UHFFFAOYSA-N
• XLogP: 1.46
• TPSA: 110.67 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.46
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-1-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]propan-1-one?

The IUPAC name of 3-(furan-2-yl)-1-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]propan-1-one (CID 16670424) is 3-(furan-2-yl)-1-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]propan-1-one.

What is the SMILES notation for 3-(furan-2-yl)-1-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]propan-1-one?

The canonical SMILES for 3-(furan-2-yl)-1-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]propan-1-one is CS(=O)(=O)c1cnc2ncnn2c1C1CCCN(C(=O)CCc2ccco2)C1.

What is the InChIKey of 3-(furan-2-yl)-1-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]propan-1-one?

The InChIKey is ZOMFUEQGMJNCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4S/c1-28(25,26)15-10-19-18-20-12-21-23(18)17(15)13-4-2-8-22(11-13)16(24)7-6-14-5-3-9-27-14/h3,5,9-10,12-13H,2,4,6-8,11H2,1H3.

What are the key properties of 3-(furan-2-yl)-1-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]propan-1-one?

3-(furan-2-yl)-1-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]propan-1-one has a molecular weight of 403.46 g/mol, XLogP of 1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(furan-2-yl)-1-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 16670424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).