N-[(2,4-dichlorophenyl)methyl]-2-[[4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide

C21H23Cl2N5O4S — CID 118112614

About N-[(2,4-dichlorophenyl)methyl]-2-[[4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide

N-[(2,4-dichlorophenyl)methyl]-2-[[4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 118112614) has the molecular formula C21H23Cl2N5O4S and a molecular weight of 512.42 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-2-[[4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2,4-dichlorophenyl)methyl]-2-[[4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 118112614
• Molecular Formula: C21H23Cl2N5O4S
• Molecular Weight: 512.42 g/mol
• Exact Mass: 511.08
• IUPAC Name: N-[(2,4-dichlorophenyl)methyl]-2-[[4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide
• SMILES: O=C(NCc1ccc(Cl)cc1Cl)c1cnc(CN2CCN(C(=O)CN3CCOC3=O)CC2)s1
• InChI: InChI=1S/C21H23Cl2N5O4S/c22-15-2-1-14(16(23)9-15)10-25-20(30)17-11-24-18(33-17)12-26-3-5-27(6-4-26)19(29)13-28-7-8-32-21(28)31/h1-2,9,11H,3-8,10,12-13H2,(H,25,30)
• InChIKey: KEKLPVKELDIWLK-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 95.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.42
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-2-[[4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-2-[[4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide (CID 118112614) is N-[(2,4-dichlorophenyl)methyl]-2-[[4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-2-[[4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-2-[[4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide is O=C(NCc1ccc(Cl)cc1Cl)c1cnc(CN2CCN(C(=O)CN3CCOC3=O)CC2)s1.

What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-2-[[4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide?

The InChIKey is KEKLPVKELDIWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N5O4S/c22-15-2-1-14(16(23)9-15)10-25-20(30)17-11-24-18(33-17)12-26-3-5-27(6-4-26)19(29)13-28-7-8-32-21(28)31/h1-2,9,11H,3-8,10,12-13H2,(H,25,30).

What are the key properties of N-[(2,4-dichlorophenyl)methyl]-2-[[4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide?

N-[(2,4-dichlorophenyl)methyl]-2-[[4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 512.42 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,4-dichlorophenyl)methyl]-2-[[4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118112614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).