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

C22H23F2N5O4S — CID 43962189

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

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-morpholin-4-yl-3-nitrobenzamide (PubChem CID 43962189) has the molecular formula C22H23F2N5O4S and a molecular weight of 491.52 g/mol. Its IUPAC name is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-morpholin-4-yl-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-morpholin-4-yl-3-nitrobenzamide
• PubChem CID: 43962189
• Molecular Formula: C22H23F2N5O4S
• Molecular Weight: 491.52 g/mol
• Exact Mass: 491.14
• IUPAC Name: N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-morpholin-4-yl-3-nitrobenzamide
• SMILES: CN(C)CCN(C(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1nc2c(F)cc(F)cc2s1
• InChI: InChI=1S/C22H23F2N5O4S/c1-26(2)5-6-28(22-25-20-16(24)12-15(23)13-19(20)34-22)21(30)14-3-4-17(18(11-14)29(31)32)27-7-9-33-10-8-27/h3-4,11-13H,5-10H2,1-2H3
• InChIKey: BPHULHHEYAJXOA-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 92.05 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.52
LogP ≤ 5	3.53
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-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-morpholin-4-yl-3-nitrobenzamide?

The IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-morpholin-4-yl-3-nitrobenzamide (CID 43962189) is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-morpholin-4-yl-3-nitrobenzamide.

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

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

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

The InChIKey is BPHULHHEYAJXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O4S/c1-26(2)5-6-28(22-25-20-16(24)12-15(23)13-19(20)34-22)21(30)14-3-4-17(18(11-14)29(31)32)27-7-9-33-10-8-27/h3-4,11-13H,5-10H2,1-2H3.

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

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-morpholin-4-yl-3-nitrobenzamide has a molecular weight of 491.52 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-morpholin-4-yl-3-nitrobenzamide is sourced from PubChem (CID 43962189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).