3,4-dichloro-N-[2-[[4-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide

C29H33Cl2N5O5S — CID 4147780

About 3,4-dichloro-N-[2-[[4-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide

3,4-dichloro-N-[2-[[4-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide (PubChem CID 4147780) has the molecular formula C29H33Cl2N5O5S and a molecular weight of 634.59 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-[[4-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[2-[[4-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
• PubChem CID: 4147780
• Molecular Formula: C29H33Cl2N5O5S
• Molecular Weight: 634.59 g/mol
• Exact Mass: 633.16
• IUPAC Name: 3,4-dichloro-N-[2-[[4-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
• SMILES: CCOc1ccccc1N1CCN(C(=O)Cc2csc(NC(=O)CN(CCOC)C(=O)c3ccc(Cl)c(Cl)c3)n2)CC1
• InChI: InChI=1S/C29H33Cl2N5O5S/c1-3-41-25-7-5-4-6-24(25)34-10-12-35(13-11-34)27(38)17-21-19-42-29(32-21)33-26(37)18-36(14-15-40-2)28(39)20-8-9-22(30)23(31)16-20/h4-9,16,19H,3,10-15,17-18H2,1-2H3,(H,32,33,37)
• InChIKey: SDMWCKZOMCMOBP-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 104.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.59
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3,4-dichloro-N-[2-[[4-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide (CID 4147780) is 3,4-dichloro-N-[2-[[4-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide.

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

The canonical SMILES for 3,4-dichloro-N-[2-[[4-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide is CCOc1ccccc1N1CCN(C(=O)Cc2csc(NC(=O)CN(CCOC)C(=O)c3ccc(Cl)c(Cl)c3)n2)CC1.

What is the InChIKey of 3,4-dichloro-N-[2-[[4-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide?

The InChIKey is SDMWCKZOMCMOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2N5O5S/c1-3-41-25-7-5-4-6-24(25)34-10-12-35(13-11-34)27(38)17-21-19-42-29(32-21)33-26(37)18-36(14-15-40-2)28(39)20-8-9-22(30)23(31)16-20/h4-9,16,19H,3,10-15,17-18H2,1-2H3,(H,32,33,37).

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

3,4-dichloro-N-[2-[[4-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide has a molecular weight of 634.59 g/mol, XLogP of 4.47, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[2-[[4-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 4147780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).