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

C23H25Cl2N5O3S — CID 118112522

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

N-[(2,4-dichlorophenyl)methyl]-2-[[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 118112522) has the molecular formula C23H25Cl2N5O3S and a molecular weight of 522.46 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-2-[[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2,4-dichlorophenyl)methyl]-2-[[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 118112522
• Molecular Formula: C23H25Cl2N5O3S
• Molecular Weight: 522.46 g/mol
• Exact Mass: 521.11
• IUPAC Name: N-[(2,4-dichlorophenyl)methyl]-2-[[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide
• SMILES: Cc1noc(C)c1CC(=O)N1CCN(Cc2ncc(C(=O)NCc3ccc(Cl)cc3Cl)s2)CC1
• InChI: InChI=1S/C23H25Cl2N5O3S/c1-14-18(15(2)33-28-14)10-22(31)30-7-5-29(6-8-30)13-21-26-12-20(34-21)23(32)27-11-16-3-4-17(24)9-19(16)25/h3-4,9,12H,5-8,10-11,13H2,1-2H3,(H,27,32)
• InChIKey: GHGJQJRDVBWIHF-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 91.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.46
LogP ≤ 5	3.87
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-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-2-[[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide (CID 118112522) is N-[(2,4-dichlorophenyl)methyl]-2-[[4-[2-(3,5-dimethyl-1,2-oxazol-4-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-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-2-[[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide is Cc1noc(C)c1CC(=O)N1CCN(Cc2ncc(C(=O)NCc3ccc(Cl)cc3Cl)s2)CC1.

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

The InChIKey is GHGJQJRDVBWIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N5O3S/c1-14-18(15(2)33-28-14)10-22(31)30-7-5-29(6-8-30)13-21-26-12-20(34-21)23(32)27-11-16-3-4-17(24)9-19(16)25/h3-4,9,12H,5-8,10-11,13H2,1-2H3,(H,27,32).

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

N-[(2,4-dichlorophenyl)methyl]-2-[[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 522.46 g/mol, XLogP of 3.87, 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-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118112522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).