4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-[2-(2-methylpropoxy)phenyl]-2-pyridinyl]piperidin-4-yl]methyl]benzamide

C39H41N5O3 — CID 25170417

About 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-[2-(2-methylpropoxy)phenyl]-2-pyridinyl]piperidin-4-yl]methyl]benzamide

4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-[2-(2-methylpropoxy)phenyl]-2-pyridinyl]piperidin-4-yl]methyl]benzamide (PubChem CID 25170417) has the molecular formula C39H41N5O3 and a molecular weight of 627.79 g/mol. Its IUPAC name is 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-[2-(2-methylpropoxy)phenyl]-2-pyridinyl]piperidin-4-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-[2-(2-methylpropoxy)phenyl]-2-pyridinyl]piperidin-4-yl]methyl]benzamide
• PubChem CID: 25170417
• Molecular Formula: C39H41N5O3
• Molecular Weight: 627.79 g/mol
• Exact Mass: 627.32
• IUPAC Name: 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-[2-(2-methylpropoxy)phenyl]-2-pyridinyl]piperidin-4-yl]methyl]benzamide
• SMILES: CC(C)COc1ccccc1-c1ccc(N2CCC(CNC(=O)c3ccc(-c4nc5cc(C#N)cc(C(C)C)c5o4)cc3)CC2)nc1
• InChI: InChI=1S/C39H41N5O3/c1-25(2)24-46-35-8-6-5-7-32(35)31-13-14-36(41-23-31)44-17-15-27(16-18-44)22-42-38(45)29-9-11-30(12-10-29)39-43-34-20-28(21-40)19-33(26(3)4)37(34)47-39/h5-14,19-20,23,25-27H,15-18,22,24H2,1-4H3,(H,42,45)
• InChIKey: XROQEMOWNWGGGZ-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 104.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.79
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-[2-(2-methylpropoxy)phenyl]-2-pyridinyl]piperidin-4-yl]methyl]benzamide?

The IUPAC name of 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-[2-(2-methylpropoxy)phenyl]-2-pyridinyl]piperidin-4-yl]methyl]benzamide (CID 25170417) is 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-[2-(2-methylpropoxy)phenyl]-2-pyridinyl]piperidin-4-yl]methyl]benzamide.

What is the SMILES notation for 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-[2-(2-methylpropoxy)phenyl]-2-pyridinyl]piperidin-4-yl]methyl]benzamide?

The canonical SMILES for 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-[2-(2-methylpropoxy)phenyl]-2-pyridinyl]piperidin-4-yl]methyl]benzamide is CC(C)COc1ccccc1-c1ccc(N2CCC(CNC(=O)c3ccc(-c4nc5cc(C#N)cc(C(C)C)c5o4)cc3)CC2)nc1.

What is the InChIKey of 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-[2-(2-methylpropoxy)phenyl]-2-pyridinyl]piperidin-4-yl]methyl]benzamide?

The InChIKey is XROQEMOWNWGGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N5O3/c1-25(2)24-46-35-8-6-5-7-32(35)31-13-14-36(41-23-31)44-17-15-27(16-18-44)22-42-38(45)29-9-11-30(12-10-29)39-43-34-20-28(21-40)19-33(26(3)4)37(34)47-39/h5-14,19-20,23,25-27H,15-18,22,24H2,1-4H3,(H,42,45).

What are the key properties of 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-[2-(2-methylpropoxy)phenyl]-2-pyridinyl]piperidin-4-yl]methyl]benzamide?

4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-[2-(2-methylpropoxy)phenyl]-2-pyridinyl]piperidin-4-yl]methyl]benzamide has a molecular weight of 627.79 g/mol, XLogP of 8.23, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-[2-(2-methylpropoxy)phenyl]-2-pyridinyl]piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 25170417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).