N-[[1'-[2-(4-methylpyrazol-1-yl)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]cyclopropanecarboxamide

C20H27N7O3 — CID 154578758

About N-[[1'-[2-(4-methylpyrazol-1-yl)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]cyclopropanecarboxamide

N-[[1'-[2-(4-methylpyrazol-1-yl)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]cyclopropanecarboxamide (PubChem CID 154578758) has the molecular formula C20H27N7O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is N-[[1'-[2-(4-methylpyrazol-1-yl)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[[1'-[2-(4-methylpyrazol-1-yl)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]cyclopropanecarboxamide
• PubChem CID: 154578758
• Molecular Formula: C20H27N7O3
• Molecular Weight: 413.48 g/mol
• Exact Mass: 413.22
• IUPAC Name: N-[[1'-[2-(4-methylpyrazol-1-yl)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]cyclopropanecarboxamide
• SMILES: Cc1cnn(CC(=O)N2CCCC3(C2)Cn2nnc(CNC(=O)C4CC4)c2CO3)c1
• InChI: InChI=1S/C20H27N7O3/c1-14-7-22-26(9-14)10-18(28)25-6-2-5-20(12-25)13-27-17(11-30-20)16(23-24-27)8-21-19(29)15-3-4-15/h7,9,15H,2-6,8,10-13H2,1H3,(H,21,29)
• InChIKey: LTAQZFCNNBJTTN-UHFFFAOYSA-N
• XLogP: 0.40
• TPSA: 107.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.48
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[1'-[2-(4-methylpyrazol-1-yl)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]cyclopropanecarboxamide?

The IUPAC name of N-[[1'-[2-(4-methylpyrazol-1-yl)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]cyclopropanecarboxamide (CID 154578758) is N-[[1'-[2-(4-methylpyrazol-1-yl)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[[1'-[2-(4-methylpyrazol-1-yl)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]cyclopropanecarboxamide?

The canonical SMILES for N-[[1'-[2-(4-methylpyrazol-1-yl)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]cyclopropanecarboxamide is Cc1cnn(CC(=O)N2CCCC3(C2)Cn2nnc(CNC(=O)C4CC4)c2CO3)c1.

What is the InChIKey of N-[[1'-[2-(4-methylpyrazol-1-yl)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]cyclopropanecarboxamide?

The InChIKey is LTAQZFCNNBJTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O3/c1-14-7-22-26(9-14)10-18(28)25-6-2-5-20(12-25)13-27-17(11-30-20)16(23-24-27)8-21-19(29)15-3-4-15/h7,9,15H,2-6,8,10-13H2,1H3,(H,21,29).

What are the key properties of N-[[1'-[2-(4-methylpyrazol-1-yl)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]cyclopropanecarboxamide?

N-[[1'-[2-(4-methylpyrazol-1-yl)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]cyclopropanecarboxamide has a molecular weight of 413.48 g/mol, XLogP of 0.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1'-[2-(4-methylpyrazol-1-yl)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 154578758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).