4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-(2-piperidin-1-ylpyrimidin-4-yl)piperidin-4-yl]methyl]benzamide

C33H37N7O2 — CID 59586087

About 4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-(2-piperidin-1-ylpyrimidin-4-yl)piperidin-4-yl]methyl]benzamide

4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-(2-piperidin-1-ylpyrimidin-4-yl)piperidin-4-yl]methyl]benzamide (PubChem CID 59586087) has the molecular formula C33H37N7O2 and a molecular weight of 563.71 g/mol. Its IUPAC name is 4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-(2-piperidin-1-ylpyrimidin-4-yl)piperidin-4-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-(2-piperidin-1-ylpyrimidin-4-yl)piperidin-4-yl]methyl]benzamide
• PubChem CID: 59586087
• Molecular Formula: C33H37N7O2
• Molecular Weight: 563.71 g/mol
• Exact Mass: 563.30
• IUPAC Name: 4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-(2-piperidin-1-ylpyrimidin-4-yl)piperidin-4-yl]methyl]benzamide
• SMILES: [C-]#[N+]c1cc(C(C)C)c2oc(-c3ccc(C(=O)NCC4CCN(c5ccnc(N6CCCCC6)n5)CC4)cc3)nc2c1
• InChI: InChI=1S/C33H37N7O2/c1-22(2)27-19-26(34-3)20-28-30(27)42-32(37-28)25-9-7-24(8-10-25)31(41)36-21-23-12-17-39(18-13-23)29-11-14-35-33(38-29)40-15-5-4-6-16-40/h7-11,14,19-20,22-23H,4-6,12-13,15-18,21H2,1-2H3,(H,36,41)
• InChIKey: ODWDLQCDZAFWRG-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 91.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.71
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-(2-piperidin-1-ylpyrimidin-4-yl)piperidin-4-yl]methyl]benzamide (CID 59586087) is 4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-(2-piperidin-1-ylpyrimidin-4-yl)piperidin-4-yl]methyl]benzamide.

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

The canonical SMILES for 4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-(2-piperidin-1-ylpyrimidin-4-yl)piperidin-4-yl]methyl]benzamide is [C-]#[N+]c1cc(C(C)C)c2oc(-c3ccc(C(=O)NCC4CCN(c5ccnc(N6CCCCC6)n5)CC4)cc3)nc2c1.

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

The InChIKey is ODWDLQCDZAFWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7O2/c1-22(2)27-19-26(34-3)20-28-30(27)42-32(37-28)25-9-7-24(8-10-25)31(41)36-21-23-12-17-39(18-13-23)29-11-14-35-33(38-29)40-15-5-4-6-16-40/h7-11,14,19-20,22-23H,4-6,12-13,15-18,21H2,1-2H3,(H,36,41).

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

4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-(2-piperidin-1-ylpyrimidin-4-yl)piperidin-4-yl]methyl]benzamide has a molecular weight of 563.71 g/mol, XLogP of 6.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-(2-piperidin-1-ylpyrimidin-4-yl)piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 59586087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).