2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-(1,3-dioxan-2-yl)acetamide

C26H36ClN3O4 — CID 66741306

About 2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-(1,3-dioxan-2-yl)acetamide

2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-(1,3-dioxan-2-yl)acetamide (PubChem CID 66741306) has the molecular formula C26H36ClN3O4 and a molecular weight of 490.04 g/mol. Its IUPAC name is 2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-(1,3-dioxan-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-(1,3-dioxan-2-yl)acetamide
• PubChem CID: 66741306
• Molecular Formula: C26H36ClN3O4
• Molecular Weight: 490.04 g/mol
• Exact Mass: 489.24
• IUPAC Name: 2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-(1,3-dioxan-2-yl)acetamide
• SMILES: NC(=O)C(C1CCC(CCN2CCC(c3noc4cc(Cl)ccc34)CC2)CC1)C1OCCCO1
• InChI: InChI=1S/C26H36ClN3O4/c27-20-6-7-21-22(16-20)34-29-24(21)19-9-12-30(13-10-19)11-8-17-2-4-18(5-3-17)23(25(28)31)26-32-14-1-15-33-26/h6-7,16-19,23,26H,1-5,8-15H2,(H2,28,31)
• InChIKey: NVERIKBTXBXYOP-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 90.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.04
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-(1,3-dioxan-2-yl)acetamide?

The IUPAC name of 2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-(1,3-dioxan-2-yl)acetamide (CID 66741306) is 2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-(1,3-dioxan-2-yl)acetamide.

What is the SMILES notation for 2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-(1,3-dioxan-2-yl)acetamide?

The canonical SMILES for 2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-(1,3-dioxan-2-yl)acetamide is NC(=O)C(C1CCC(CCN2CCC(c3noc4cc(Cl)ccc34)CC2)CC1)C1OCCCO1.

What is the InChIKey of 2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-(1,3-dioxan-2-yl)acetamide?

The InChIKey is NVERIKBTXBXYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClN3O4/c27-20-6-7-21-22(16-20)34-29-24(21)19-9-12-30(13-10-19)11-8-17-2-4-18(5-3-17)23(25(28)31)26-32-14-1-15-33-26/h6-7,16-19,23,26H,1-5,8-15H2,(H2,28,31).

What are the key properties of 2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-(1,3-dioxan-2-yl)acetamide?

2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-(1,3-dioxan-2-yl)acetamide has a molecular weight of 490.04 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-(1,3-dioxan-2-yl)acetamide is sourced from PubChem (CID 66741306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).