4-chloro-3-[[ethyl(2-methoxyethyl)amino]methyl]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)benzamide

C25H31ClN4O4S — CID 10142689

About 4-chloro-3-[[ethyl(2-methoxyethyl)amino]methyl]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)benzamide

4-chloro-3-[[ethyl(2-methoxyethyl)amino]methyl]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 10142689) has the molecular formula C25H31ClN4O4S and a molecular weight of 519.07 g/mol. Its IUPAC name is 4-chloro-3-[[ethyl(2-methoxyethyl)amino]methyl]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[[ethyl(2-methoxyethyl)amino]methyl]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 10142689
• Molecular Formula: C25H31ClN4O4S
• Molecular Weight: 519.07 g/mol
• Exact Mass: 518.18
• IUPAC Name: 4-chloro-3-[[ethyl(2-methoxyethyl)amino]methyl]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)benzamide
• SMILES: CCN(CCOC)Cc1cc(C(=O)Nc2nc3c(OC)ccc(N4CCOCC4)c3s2)ccc1Cl
• InChI: InChI=1S/C25H31ClN4O4S/c1-4-29(9-12-32-2)16-18-15-17(5-6-19(18)26)24(31)28-25-27-22-21(33-3)8-7-20(23(22)35-25)30-10-13-34-14-11-30/h5-8,15H,4,9-14,16H2,1-3H3,(H,27,28,31)
• InChIKey: CDXXATNEBWGQKI-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 76.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.07
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[ethyl(2-methoxyethyl)amino]methyl]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of 4-chloro-3-[[ethyl(2-methoxyethyl)amino]methyl]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)benzamide (CID 10142689) is 4-chloro-3-[[ethyl(2-methoxyethyl)amino]methyl]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)benzamide.

What is the SMILES notation for 4-chloro-3-[[ethyl(2-methoxyethyl)amino]methyl]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)benzamide?

The canonical SMILES for 4-chloro-3-[[ethyl(2-methoxyethyl)amino]methyl]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)benzamide is CCN(CCOC)Cc1cc(C(=O)Nc2nc3c(OC)ccc(N4CCOCC4)c3s2)ccc1Cl.

What is the InChIKey of 4-chloro-3-[[ethyl(2-methoxyethyl)amino]methyl]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)benzamide?

The InChIKey is CDXXATNEBWGQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O4S/c1-4-29(9-12-32-2)16-18-15-17(5-6-19(18)26)24(31)28-25-27-22-21(33-3)8-7-20(23(22)35-25)30-10-13-34-14-11-30/h5-8,15H,4,9-14,16H2,1-3H3,(H,27,28,31).

What are the key properties of 4-chloro-3-[[ethyl(2-methoxyethyl)amino]methyl]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)benzamide?

4-chloro-3-[[ethyl(2-methoxyethyl)amino]methyl]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 519.07 g/mol, XLogP of 4.52, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[[ethyl(2-methoxyethyl)amino]methyl]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 10142689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).