N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide

C27H27N5O4S — CID 43967483

About N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide

N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 43967483) has the molecular formula C27H27N5O4S and a molecular weight of 517.61 g/mol. Its IUPAC name is N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 43967483
• Molecular Formula: C27H27N5O4S
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.18
• IUPAC Name: N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide
• SMILES: CCOc1cccc2sc(N(Cc3cccnc3)C(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)nc12
• InChI: InChI=1S/C27H27N5O4S/c1-2-36-23-9-6-10-24-25(23)29-27(37-24)31(18-19-8-7-13-28-17-19)26(33)20-11-12-21(22(16-20)32(34)35)30-14-4-3-5-15-30/h6-13,16-17H,2-5,14-15,18H2,1H3
• InChIKey: PYLJCDSZNFZWPU-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 101.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.61
LogP ≤ 5	5.84
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-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide (CID 43967483) is N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide is CCOc1cccc2sc(N(Cc3cccnc3)C(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)nc12.

What is the InChIKey of N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is PYLJCDSZNFZWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O4S/c1-2-36-23-9-6-10-24-25(23)29-27(37-24)31(18-19-8-7-13-28-17-19)26(33)20-11-12-21(22(16-20)32(34)35)30-14-4-3-5-15-30/h6-13,16-17H,2-5,14-15,18H2,1H3.

What are the key properties of N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide?

N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 517.61 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 43967483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).