2-[(4-chlorophenoxy)methyl]-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide

C25H29ClN4O2S — CID 55448038

About 2-[(4-chlorophenoxy)methyl]-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide

2-[(4-chlorophenoxy)methyl]-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 55448038) has the molecular formula C25H29ClN4O2S and a molecular weight of 485.05 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenoxy)methyl]-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide
• PubChem CID: 55448038
• Molecular Formula: C25H29ClN4O2S
• Molecular Weight: 485.05 g/mol
• Exact Mass: 484.17
• IUPAC Name: 2-[(4-chlorophenoxy)methyl]-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide
• SMILES: CCN1CCN(c2ccc(NC(=O)c3sc(COc4ccc(Cl)cc4)nc3C)c(C)c2)CC1
• InChI: InChI=1S/C25H29ClN4O2S/c1-4-29-11-13-30(14-12-29)20-7-10-22(17(2)15-20)28-25(31)24-18(3)27-23(33-24)16-32-21-8-5-19(26)6-9-21/h5-10,15H,4,11-14,16H2,1-3H3,(H,28,31)
• InChIKey: GOGMNFTXADKSRA-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.05
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenoxy)methyl]-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[(4-chlorophenoxy)methyl]-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 55448038) is 2-[(4-chlorophenoxy)methyl]-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide is CCN1CCN(c2ccc(NC(=O)c3sc(COc4ccc(Cl)cc4)nc3C)c(C)c2)CC1.

What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide?

The InChIKey is GOGMNFTXADKSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O2S/c1-4-29-11-13-30(14-12-29)20-7-10-22(17(2)15-20)28-25(31)24-18(3)27-23(33-24)16-32-21-8-5-19(26)6-9-21/h5-10,15H,4,11-14,16H2,1-3H3,(H,28,31).

What are the key properties of 2-[(4-chlorophenoxy)methyl]-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide?

2-[(4-chlorophenoxy)methyl]-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 485.05 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenoxy)methyl]-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 55448038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).