[(3S)-3-(6-methylpyrazin-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone

C18H22N4O2 — CID 125025117

About [(3S)-3-(6-methylpyrazin-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone

[(3S)-3-(6-methylpyrazin-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (PubChem CID 125025117) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is [(3S)-3-(6-methylpyrazin-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone.

Molecular Properties

• Compound Name: [(3S)-3-(6-methylpyrazin-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
• PubChem CID: 125025117
• Molecular Formula: C18H22N4O2
• Molecular Weight: 326.40 g/mol
• Exact Mass: 326.17
• IUPAC Name: [(3S)-3-(6-methylpyrazin-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
• SMILES: Cc1cncc([C@H]2CCCN(C(=O)c3noc4c3CCCC4)C2)n1
• InChI: InChI=1S/C18H22N4O2/c1-12-9-19-10-15(20-12)13-5-4-8-22(11-13)18(23)17-14-6-2-3-7-16(14)24-21-17/h9-10,13H,2-8,11H2,1H3/t13-/m0/s1
• InChIKey: ZKEUTDYBGRTZPU-ZDUSSCGKSA-N
• XLogP: 2.67
• TPSA: 72.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	326.40
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(6-methylpyrazin-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?

The IUPAC name of [(3S)-3-(6-methylpyrazin-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (CID 125025117) is [(3S)-3-(6-methylpyrazin-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone.

What is the SMILES notation for [(3S)-3-(6-methylpyrazin-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?

The canonical SMILES for [(3S)-3-(6-methylpyrazin-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is Cc1cncc([C@H]2CCCN(C(=O)c3noc4c3CCCC4)C2)n1.

What is the InChIKey of [(3S)-3-(6-methylpyrazin-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?

The InChIKey is ZKEUTDYBGRTZPU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-12-9-19-10-15(20-12)13-5-4-8-22(11-13)18(23)17-14-6-2-3-7-16(14)24-21-17/h9-10,13H,2-8,11H2,1H3/t13-/m0/s1.

What are the key properties of [(3S)-3-(6-methylpyrazin-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?

[(3S)-3-(6-methylpyrazin-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone has a molecular weight of 326.40 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-(6-methylpyrazin-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is sourced from PubChem (CID 125025117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).