3,4-dichloro-N-(2-methoxyethyl)-N-[2-oxo-2-[[4-[2-oxo-2-(2-phenylethylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide

C25H26Cl2N4O4S — CID 3355515

About 3,4-dichloro-N-(2-methoxyethyl)-N-[2-oxo-2-[[4-[2-oxo-2-(2-phenylethylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide

3,4-dichloro-N-(2-methoxyethyl)-N-[2-oxo-2-[[4-[2-oxo-2-(2-phenylethylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide (PubChem CID 3355515) has the molecular formula C25H26Cl2N4O4S and a molecular weight of 549.48 g/mol. Its IUPAC name is 3,4-dichloro-N-(2-methoxyethyl)-N-[2-oxo-2-[[4-[2-oxo-2-(2-phenylethylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-(2-methoxyethyl)-N-[2-oxo-2-[[4-[2-oxo-2-(2-phenylethylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide
• PubChem CID: 3355515
• Molecular Formula: C25H26Cl2N4O4S
• Molecular Weight: 549.48 g/mol
• Exact Mass: 548.11
• IUPAC Name: 3,4-dichloro-N-(2-methoxyethyl)-N-[2-oxo-2-[[4-[2-oxo-2-(2-phenylethylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide
• SMILES: COCCN(CC(=O)Nc1nc(CC(=O)NCCc2ccccc2)cs1)C(=O)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C25H26Cl2N4O4S/c1-35-12-11-31(24(34)18-7-8-20(26)21(27)13-18)15-23(33)30-25-29-19(16-36-25)14-22(32)28-10-9-17-5-3-2-4-6-17/h2-8,13,16H,9-12,14-15H2,1H3,(H,28,32)(H,29,30,33)
• InChIKey: IARLALWGCRUNRL-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.48
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-(2-methoxyethyl)-N-[2-oxo-2-[[4-[2-oxo-2-(2-phenylethylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide?

The IUPAC name of 3,4-dichloro-N-(2-methoxyethyl)-N-[2-oxo-2-[[4-[2-oxo-2-(2-phenylethylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide (CID 3355515) is 3,4-dichloro-N-(2-methoxyethyl)-N-[2-oxo-2-[[4-[2-oxo-2-(2-phenylethylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide.

What is the SMILES notation for 3,4-dichloro-N-(2-methoxyethyl)-N-[2-oxo-2-[[4-[2-oxo-2-(2-phenylethylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide?

The canonical SMILES for 3,4-dichloro-N-(2-methoxyethyl)-N-[2-oxo-2-[[4-[2-oxo-2-(2-phenylethylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide is COCCN(CC(=O)Nc1nc(CC(=O)NCCc2ccccc2)cs1)C(=O)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 3,4-dichloro-N-(2-methoxyethyl)-N-[2-oxo-2-[[4-[2-oxo-2-(2-phenylethylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide?

The InChIKey is IARLALWGCRUNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N4O4S/c1-35-12-11-31(24(34)18-7-8-20(26)21(27)13-18)15-23(33)30-25-29-19(16-36-25)14-22(32)28-10-9-17-5-3-2-4-6-17/h2-8,13,16H,9-12,14-15H2,1H3,(H,28,32)(H,29,30,33).

What are the key properties of 3,4-dichloro-N-(2-methoxyethyl)-N-[2-oxo-2-[[4-[2-oxo-2-(2-phenylethylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide?

3,4-dichloro-N-(2-methoxyethyl)-N-[2-oxo-2-[[4-[2-oxo-2-(2-phenylethylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide has a molecular weight of 549.48 g/mol, XLogP of 4.08, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-(2-methoxyethyl)-N-[2-oxo-2-[[4-[2-oxo-2-(2-phenylethylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide is sourced from PubChem (CID 3355515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).