2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-[(3-methyl-4-pyridinyl)methyl]acetamide

C21H23ClN4O2 — CID 154569863

About 2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-[(3-methyl-4-pyridinyl)methyl]acetamide

2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-[(3-methyl-4-pyridinyl)methyl]acetamide (PubChem CID 154569863) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is 2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-[(3-methyl-4-pyridinyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-[(3-methyl-4-pyridinyl)methyl]acetamide
• PubChem CID: 154569863
• Molecular Formula: C21H23ClN4O2
• Molecular Weight: 398.89 g/mol
• Exact Mass: 398.15
• IUPAC Name: 2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-[(3-methyl-4-pyridinyl)methyl]acetamide
• SMILES: Cc1cnccc1CNC(=O)CC1CCCN(c2nc3ccc(Cl)cc3o2)C1
• InChI: InChI=1S/C21H23ClN4O2/c1-14-11-23-7-6-16(14)12-24-20(27)9-15-3-2-8-26(13-15)21-25-18-5-4-17(22)10-19(18)28-21/h4-7,10-11,15H,2-3,8-9,12-13H2,1H3,(H,24,27)
• InChIKey: COSQHQSQPNCYBP-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 71.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.89
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-[(3-methyl-4-pyridinyl)methyl]acetamide?

The IUPAC name of 2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-[(3-methyl-4-pyridinyl)methyl]acetamide (CID 154569863) is 2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-[(3-methyl-4-pyridinyl)methyl]acetamide.

What is the SMILES notation for 2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-[(3-methyl-4-pyridinyl)methyl]acetamide?

The canonical SMILES for 2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-[(3-methyl-4-pyridinyl)methyl]acetamide is Cc1cnccc1CNC(=O)CC1CCCN(c2nc3ccc(Cl)cc3o2)C1.

What is the InChIKey of 2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-[(3-methyl-4-pyridinyl)methyl]acetamide?

The InChIKey is COSQHQSQPNCYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-14-11-23-7-6-16(14)12-24-20(27)9-15-3-2-8-26(13-15)21-25-18-5-4-17(22)10-19(18)28-21/h4-7,10-11,15H,2-3,8-9,12-13H2,1H3,(H,24,27).

What are the key properties of 2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-[(3-methyl-4-pyridinyl)methyl]acetamide?

2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-[(3-methyl-4-pyridinyl)methyl]acetamide has a molecular weight of 398.89 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-[(3-methyl-4-pyridinyl)methyl]acetamide is sourced from PubChem (CID 154569863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).