N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-3-nitrobenzamide

C26H33N5O4S — CID 43962324

About N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-3-nitrobenzamide

N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-3-nitrobenzamide (PubChem CID 43962324) has the molecular formula C26H33N5O4S and a molecular weight of 511.65 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-3-nitrobenzamide
• PubChem CID: 43962324
• Molecular Formula: C26H33N5O4S
• Molecular Weight: 511.65 g/mol
• Exact Mass: 511.23
• IUPAC Name: N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-3-nitrobenzamide
• SMILES: CCN(CC)CCN(C(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1nc2c(C)cc(C)cc2s1
• InChI: InChI=1S/C26H33N5O4S/c1-5-28(6-2)9-10-30(26-27-24-19(4)15-18(3)16-23(24)36-26)25(32)20-7-8-21(22(17-20)31(33)34)29-11-13-35-14-12-29/h7-8,15-17H,5-6,9-14H2,1-4H3
• InChIKey: UKPPQHSRAFKONV-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 92.05 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.65
LogP ≤ 5	4.65
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-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-3-nitrobenzamide?

The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-3-nitrobenzamide (CID 43962324) is N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-3-nitrobenzamide.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-3-nitrobenzamide?

The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-3-nitrobenzamide is CCN(CC)CCN(C(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1nc2c(C)cc(C)cc2s1.

What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-3-nitrobenzamide?

The InChIKey is UKPPQHSRAFKONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O4S/c1-5-28(6-2)9-10-30(26-27-24-19(4)15-18(3)16-23(24)36-26)25(32)20-7-8-21(22(17-20)31(33)34)29-11-13-35-14-12-29/h7-8,15-17H,5-6,9-14H2,1-4H3.

What are the key properties of N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-3-nitrobenzamide?

N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-3-nitrobenzamide has a molecular weight of 511.65 g/mol, XLogP of 4.65, 9 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-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-3-nitrobenzamide is sourced from PubChem (CID 43962324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).