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

C27H35N5O4S — CID 22272689

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

2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[3-nitro-2,6-di(propan-2-yl)phenyl]acetamide (PubChem CID 22272689) has the molecular formula C27H35N5O4S and a molecular weight of 525.68 g/mol. Its IUPAC name is 2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[3-nitro-2,6-di(propan-2-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[3-nitro-2,6-di(propan-2-yl)phenyl]acetamide
• PubChem CID: 22272689
• Molecular Formula: C27H35N5O4S
• Molecular Weight: 525.68 g/mol
• Exact Mass: 525.24
• IUPAC Name: 2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]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(CCSc2nc3ccccc3o2)CC1
• InChI: InChI=1S/C27H35N5O4S/c1-18(2)20-9-10-22(32(34)35)25(19(3)4)26(20)29-24(33)17-31-13-11-30(12-14-31)15-16-37-27-28-21-7-5-6-8-23(21)36-27/h5-10,18-19H,11-17H2,1-4H3,(H,29,33)
• InChIKey: AHTPDCOJJUVTFR-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 104.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.68
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[3-nitro-2,6-di(propan-2-yl)phenyl]acetamide?

The IUPAC name of 2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[3-nitro-2,6-di(propan-2-yl)phenyl]acetamide (CID 22272689) is 2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[3-nitro-2,6-di(propan-2-yl)phenyl]acetamide.

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

The canonical SMILES for 2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]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(CCSc2nc3ccccc3o2)CC1.

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

The InChIKey is AHTPDCOJJUVTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O4S/c1-18(2)20-9-10-22(32(34)35)25(19(3)4)26(20)29-24(33)17-31-13-11-30(12-14-31)15-16-37-27-28-21-7-5-6-8-23(21)36-27/h5-10,18-19H,11-17H2,1-4H3,(H,29,33).

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

2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[3-nitro-2,6-di(propan-2-yl)phenyl]acetamide has a molecular weight of 525.68 g/mol, XLogP of 5.33, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[3-nitro-2,6-di(propan-2-yl)phenyl]acetamide is sourced from PubChem (CID 22272689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).