N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide

C27H35N5O4S — CID 43961891

About N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide

N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide (PubChem CID 43961891) has the molecular formula C27H35N5O4S and a molecular weight of 525.68 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide
• PubChem CID: 43961891
• Molecular Formula: C27H35N5O4S
• Molecular Weight: 525.68 g/mol
• Exact Mass: 525.24
• IUPAC Name: N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide
• SMILES: CCOc1ccc2nc(N(CCN(CC)CC)C(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)sc2c1
• InChI: InChI=1S/C27H35N5O4S/c1-4-29(5-2)16-17-31(27-28-22-12-11-21(36-6-3)19-25(22)37-27)26(33)20-10-13-23(24(18-20)32(34)35)30-14-8-7-9-15-30/h10-13,18-19H,4-9,14-17H2,1-3H3
• InChIKey: OQYRLRBRCMHHOL-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 92.05 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.68
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
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 N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide?

The IUPAC name of N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide (CID 43961891) is N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide?

The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide is CCOc1ccc2nc(N(CCN(CC)CC)C(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)sc2c1.

What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide?

The InChIKey is OQYRLRBRCMHHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O4S/c1-4-29(5-2)16-17-31(27-28-22-12-11-21(36-6-3)19-25(22)37-27)26(33)20-10-13-23(24(18-20)32(34)35)30-14-8-7-9-15-30/h10-13,18-19H,4-9,14-17H2,1-3H3.

What are the key properties of N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide?

N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide has a molecular weight of 525.68 g/mol, XLogP of 5.58, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 43961891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).