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

C24H27F2N5O4S — CID 43962216

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

N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-3-nitrobenzamide (PubChem CID 43962216) has the molecular formula C24H27F2N5O4S and a molecular weight of 519.57 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-3-nitrobenzamide
• PubChem CID: 43962216
• Molecular Formula: C24H27F2N5O4S
• Molecular Weight: 519.57 g/mol
• Exact Mass: 519.18
• IUPAC Name: N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-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(F)cc(F)cc2s1
• InChI: InChI=1S/C24H27F2N5O4S/c1-3-28(4-2)7-8-30(24-27-22-18(26)14-17(25)15-21(22)36-24)23(32)16-5-6-19(20(13-16)31(33)34)29-9-11-35-12-10-29/h5-6,13-15H,3-4,7-12H2,1-2H3
• InChIKey: DQRCNMZDTGTROW-UHFFFAOYSA-N
• XLogP: 4.31
• 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	519.57
LogP ≤ 5	4.31
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-difluoro-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-3-nitrobenzamide?

The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-3-nitrobenzamide (CID 43962216) is N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-3-nitrobenzamide.

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

The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-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(F)cc(F)cc2s1.

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

The InChIKey is DQRCNMZDTGTROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N5O4S/c1-3-28(4-2)7-8-30(24-27-22-18(26)14-17(25)15-21(22)36-24)23(32)16-5-6-19(20(13-16)31(33)34)29-9-11-35-12-10-29/h5-6,13-15H,3-4,7-12H2,1-2H3.

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

N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-3-nitrobenzamide has a molecular weight of 519.57 g/mol, XLogP of 4.31, 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-difluoro-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-3-nitrobenzamide is sourced from PubChem (CID 43962216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).