N-benzyl-2-[4-[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide

C31H32ClN5O2S — CID 42875366

About N-benzyl-2-[4-[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide

N-benzyl-2-[4-[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide (PubChem CID 42875366) has the molecular formula C31H32ClN5O2S and a molecular weight of 574.15 g/mol. Its IUPAC name is N-benzyl-2-[4-[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[4-[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide
• PubChem CID: 42875366
• Molecular Formula: C31H32ClN5O2S
• Molecular Weight: 574.15 g/mol
• Exact Mass: 573.20
• IUPAC Name: N-benzyl-2-[4-[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide
• SMILES: O=C(CN1CCN(C(=O)c2csc(Nc3ccccc3Cl)n2)CC1)N(CCc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C31H32ClN5O2S/c32-26-13-7-8-14-27(26)33-31-34-28(23-40-31)30(39)36-19-17-35(18-20-36)22-29(38)37(21-25-11-5-2-6-12-25)16-15-24-9-3-1-4-10-24/h1-14,23H,15-22H2,(H,33,34)
• InChIKey: DVUUWPGDKHJQGL-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 68.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.15
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide?

The IUPAC name of N-benzyl-2-[4-[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide (CID 42875366) is N-benzyl-2-[4-[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide.

What is the SMILES notation for N-benzyl-2-[4-[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide?

The canonical SMILES for N-benzyl-2-[4-[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide is O=C(CN1CCN(C(=O)c2csc(Nc3ccccc3Cl)n2)CC1)N(CCc1ccccc1)Cc1ccccc1.

What is the InChIKey of N-benzyl-2-[4-[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide?

The InChIKey is DVUUWPGDKHJQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN5O2S/c32-26-13-7-8-14-27(26)33-31-34-28(23-40-31)30(39)36-19-17-35(18-20-36)22-29(38)37(21-25-11-5-2-6-12-25)16-15-24-9-3-1-4-10-24/h1-14,23H,15-22H2,(H,33,34).

What are the key properties of N-benzyl-2-[4-[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide?

N-benzyl-2-[4-[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide has a molecular weight of 574.15 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[4-[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 42875366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).