2-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]piperazin-1-yl]-N-[3-nitro-2,6-di(propan-2-yl)phenyl]acetamide

C28H37N5O4S — CID 22272626

About 2-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]piperazin-1-yl]-N-[3-nitro-2,6-di(propan-2-yl)phenyl]acetamide

2-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]piperazin-1-yl]-N-[3-nitro-2,6-di(propan-2-yl)phenyl]acetamide (PubChem CID 22272626) has the molecular formula C28H37N5O4S and a molecular weight of 539.70 g/mol. Its IUPAC name is 2-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]piperazin-1-yl]-N-[3-nitro-2,6-di(propan-2-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]piperazin-1-yl]-N-[3-nitro-2,6-di(propan-2-yl)phenyl]acetamide
• PubChem CID: 22272626
• Molecular Formula: C28H37N5O4S
• Molecular Weight: 539.70 g/mol
• Exact Mass: 539.26
• IUPAC Name: 2-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]piperazin-1-yl]-N-[3-nitro-2,6-di(propan-2-yl)phenyl]acetamide
• SMILES: CC(C)c1ccc([N+](=O)[O-])c(C(C)C)c1NC(=O)CN1CCN(CCCSc2nc3ccccc3o2)CC1
• InChI: InChI=1S/C28H37N5O4S/c1-19(2)21-10-11-23(33(35)36)26(20(3)4)27(21)30-25(34)18-32-15-13-31(14-16-32)12-7-17-38-28-29-22-8-5-6-9-24(22)37-28/h5-6,8-11,19-20H,7,12-18H2,1-4H3,(H,30,34)
• InChIKey: VWAWIETXVSMVPL-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 104.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.70
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]piperazin-1-yl]-N-[3-nitro-2,6-di(propan-2-yl)phenyl]acetamide?

The IUPAC name of 2-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]piperazin-1-yl]-N-[3-nitro-2,6-di(propan-2-yl)phenyl]acetamide (CID 22272626) is 2-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]piperazin-1-yl]-N-[3-nitro-2,6-di(propan-2-yl)phenyl]acetamide.

What is the SMILES notation for 2-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]piperazin-1-yl]-N-[3-nitro-2,6-di(propan-2-yl)phenyl]acetamide?

The canonical SMILES for 2-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]piperazin-1-yl]-N-[3-nitro-2,6-di(propan-2-yl)phenyl]acetamide is CC(C)c1ccc([N+](=O)[O-])c(C(C)C)c1NC(=O)CN1CCN(CCCSc2nc3ccccc3o2)CC1.

What is the InChIKey of 2-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]piperazin-1-yl]-N-[3-nitro-2,6-di(propan-2-yl)phenyl]acetamide?

The InChIKey is VWAWIETXVSMVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O4S/c1-19(2)21-10-11-23(33(35)36)26(20(3)4)27(21)30-25(34)18-32-15-13-31(14-16-32)12-7-17-38-28-29-22-8-5-6-9-24(22)37-28/h5-6,8-11,19-20H,7,12-18H2,1-4H3,(H,30,34).

What are the key properties of 2-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]piperazin-1-yl]-N-[3-nitro-2,6-di(propan-2-yl)phenyl]acetamide?

2-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]piperazin-1-yl]-N-[3-nitro-2,6-di(propan-2-yl)phenyl]acetamide has a molecular weight of 539.70 g/mol, XLogP of 5.72, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]piperazin-1-yl]-N-[3-nitro-2,6-di(propan-2-yl)phenyl]acetamide is sourced from PubChem (CID 22272626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).