N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-nitro-4-piperidin-1-ylbenzamide

C27H33N5O4S — CID 43998254

About N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-nitro-4-piperidin-1-ylbenzamide

N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-nitro-4-piperidin-1-ylbenzamide (PubChem CID 43998254) has the molecular formula C27H33N5O4S and a molecular weight of 523.66 g/mol. Its IUPAC name is N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-nitro-4-piperidin-1-ylbenzamide.

Molecular Properties

• Compound Name: N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-nitro-4-piperidin-1-ylbenzamide
• PubChem CID: 43998254
• Molecular Formula: C27H33N5O4S
• Molecular Weight: 523.66 g/mol
• Exact Mass: 523.23
• IUPAC Name: N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-nitro-4-piperidin-1-ylbenzamide
• SMILES: Cc1cc(C)c2sc(N(CCN3CCOCC3)C(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)nc2c1
• InChI: InChI=1S/C27H33N5O4S/c1-19-16-20(2)25-22(17-19)28-27(37-25)31(11-10-29-12-14-36-15-13-29)26(33)21-6-7-23(24(18-21)32(34)35)30-8-4-3-5-9-30/h6-7,16-18H,3-5,8-15H2,1-2H3
• InChIKey: TUQGLACENSRSRL-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 92.05 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.66
LogP ≤ 5	4.79
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-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-nitro-4-piperidin-1-ylbenzamide?

The IUPAC name of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-nitro-4-piperidin-1-ylbenzamide (CID 43998254) is N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-nitro-4-piperidin-1-ylbenzamide.

What is the SMILES notation for N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-nitro-4-piperidin-1-ylbenzamide?

The canonical SMILES for N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-nitro-4-piperidin-1-ylbenzamide is Cc1cc(C)c2sc(N(CCN3CCOCC3)C(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)nc2c1.

What is the InChIKey of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-nitro-4-piperidin-1-ylbenzamide?

The InChIKey is TUQGLACENSRSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O4S/c1-19-16-20(2)25-22(17-19)28-27(37-25)31(11-10-29-12-14-36-15-13-29)26(33)21-6-7-23(24(18-21)32(34)35)30-8-4-3-5-9-30/h6-7,16-18H,3-5,8-15H2,1-2H3.

What are the key properties of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-nitro-4-piperidin-1-ylbenzamide?

N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-nitro-4-piperidin-1-ylbenzamide has a molecular weight of 523.66 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-nitro-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 43998254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).