1,3-benzoxazol-2-yl-[(3S,4R)-4-methyl-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone

C20H20N6O2 — CID 139482281

About 1,3-benzoxazol-2-yl-[(3S,4R)-4-methyl-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone

1,3-benzoxazol-2-yl-[(3S,4R)-4-methyl-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone (PubChem CID 139482281) has the molecular formula C20H20N6O2 and a molecular weight of 376.42 g/mol. Its IUPAC name is 1,3-benzoxazol-2-yl-[(3S,4R)-4-methyl-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: 1,3-benzoxazol-2-yl-[(3S,4R)-4-methyl-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
• PubChem CID: 139482281
• Molecular Formula: C20H20N6O2
• Molecular Weight: 376.42 g/mol
• Exact Mass: 376.16
• IUPAC Name: 1,3-benzoxazol-2-yl-[(3S,4R)-4-methyl-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
• SMILES: Cc1cc([C@@H]2CN(C(=O)c3nc4ccccc4o3)CC[C@H]2C)n2ncnc2n1
• InChI: InChI=1S/C20H20N6O2/c1-12-7-8-25(19(27)18-24-15-5-3-4-6-17(15)28-18)10-14(12)16-9-13(2)23-20-21-11-22-26(16)20/h3-6,9,11-12,14H,7-8,10H2,1-2H3/t12-,14-/m1/s1
• InChIKey: ZBKLPORBZSATFO-TZMCWYRMSA-N
• XLogP: 2.84
• TPSA: 89.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.42
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxazol-2-yl-[(3S,4R)-4-methyl-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?

The IUPAC name of 1,3-benzoxazol-2-yl-[(3S,4R)-4-methyl-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone (CID 139482281) is 1,3-benzoxazol-2-yl-[(3S,4R)-4-methyl-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone.

What is the SMILES notation for 1,3-benzoxazol-2-yl-[(3S,4R)-4-methyl-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?

The canonical SMILES for 1,3-benzoxazol-2-yl-[(3S,4R)-4-methyl-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone is Cc1cc([C@@H]2CN(C(=O)c3nc4ccccc4o3)CC[C@H]2C)n2ncnc2n1.

What is the InChIKey of 1,3-benzoxazol-2-yl-[(3S,4R)-4-methyl-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?

The InChIKey is ZBKLPORBZSATFO-TZMCWYRMSA-N. The full InChI is InChI=1S/C20H20N6O2/c1-12-7-8-25(19(27)18-24-15-5-3-4-6-17(15)28-18)10-14(12)16-9-13(2)23-20-21-11-22-26(16)20/h3-6,9,11-12,14H,7-8,10H2,1-2H3/t12-,14-/m1/s1.

What are the key properties of 1,3-benzoxazol-2-yl-[(3S,4R)-4-methyl-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?

1,3-benzoxazol-2-yl-[(3S,4R)-4-methyl-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone has a molecular weight of 376.42 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzoxazol-2-yl-[(3S,4R)-4-methyl-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 139482281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).