1-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]-1-(furan-2-carbonyl)piperidin-4-yl]triazole-4,5-dicarboxamide

C18H22N8O6 — CID 4997329

About 1-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]-1-(furan-2-carbonyl)piperidin-4-yl]triazole-4,5-dicarboxamide

1-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]-1-(furan-2-carbonyl)piperidin-4-yl]triazole-4,5-dicarboxamide (PubChem CID 4997329) has the molecular formula C18H22N8O6 and a molecular weight of 446.42 g/mol. Its IUPAC name is 1-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]-1-(furan-2-carbonyl)piperidin-4-yl]triazole-4,5-dicarboxamide.

Molecular Properties

• Compound Name: 1-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]-1-(furan-2-carbonyl)piperidin-4-yl]triazole-4,5-dicarboxamide
• PubChem CID: 4997329
• Molecular Formula: C18H22N8O6
• Molecular Weight: 446.42 g/mol
• Exact Mass: 446.17
• IUPAC Name: 1-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]-1-(furan-2-carbonyl)piperidin-4-yl]triazole-4,5-dicarboxamide
• SMILES: CC(NC(=O)C1CC(n2nnc(C(N)=O)c2C(N)=O)CCN1C(=O)c1ccco1)C(N)=O
• InChI: InChI=1S/C18H22N8O6/c1-8(14(19)27)22-17(30)10-7-9(4-5-25(10)18(31)11-3-2-6-32-11)26-13(16(21)29)12(15(20)28)23-24-26/h2-3,6,8-10H,4-5,7H2,1H3,(H2,19,27)(H2,20,28)(H2,21,29)(H,22,30)
• InChIKey: UWENRSDWSWIFJH-UHFFFAOYSA-N
• XLogP: -2.10
• TPSA: 222.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.42
LogP ≤ 5	-2.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]-1-(furan-2-carbonyl)piperidin-4-yl]triazole-4,5-dicarboxamide?

The IUPAC name of 1-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]-1-(furan-2-carbonyl)piperidin-4-yl]triazole-4,5-dicarboxamide (CID 4997329) is 1-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]-1-(furan-2-carbonyl)piperidin-4-yl]triazole-4,5-dicarboxamide.

What is the SMILES notation for 1-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]-1-(furan-2-carbonyl)piperidin-4-yl]triazole-4,5-dicarboxamide?

The canonical SMILES for 1-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]-1-(furan-2-carbonyl)piperidin-4-yl]triazole-4,5-dicarboxamide is CC(NC(=O)C1CC(n2nnc(C(N)=O)c2C(N)=O)CCN1C(=O)c1ccco1)C(N)=O.

What is the InChIKey of 1-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]-1-(furan-2-carbonyl)piperidin-4-yl]triazole-4,5-dicarboxamide?

The InChIKey is UWENRSDWSWIFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N8O6/c1-8(14(19)27)22-17(30)10-7-9(4-5-25(10)18(31)11-3-2-6-32-11)26-13(16(21)29)12(15(20)28)23-24-26/h2-3,6,8-10H,4-5,7H2,1H3,(H2,19,27)(H2,20,28)(H2,21,29)(H,22,30).

What are the key properties of 1-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]-1-(furan-2-carbonyl)piperidin-4-yl]triazole-4,5-dicarboxamide?

1-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]-1-(furan-2-carbonyl)piperidin-4-yl]triazole-4,5-dicarboxamide has a molecular weight of 446.42 g/mol, XLogP of -2.10, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]-1-(furan-2-carbonyl)piperidin-4-yl]triazole-4,5-dicarboxamide is sourced from PubChem (CID 4997329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).