2-[(4-chlorophenoxy)methyl]-N-[2-[(2-ethoxyphenyl)carbamoylamino]cyclohexyl]-1,3-thiazole-4-carboxamide

C26H29ClN4O4S — CID 42880049

About 2-[(4-chlorophenoxy)methyl]-N-[2-[(2-ethoxyphenyl)carbamoylamino]cyclohexyl]-1,3-thiazole-4-carboxamide

2-[(4-chlorophenoxy)methyl]-N-[2-[(2-ethoxyphenyl)carbamoylamino]cyclohexyl]-1,3-thiazole-4-carboxamide (PubChem CID 42880049) has the molecular formula C26H29ClN4O4S and a molecular weight of 529.06 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-N-[2-[(2-ethoxyphenyl)carbamoylamino]cyclohexyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenoxy)methyl]-N-[2-[(2-ethoxyphenyl)carbamoylamino]cyclohexyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 42880049
• Molecular Formula: C26H29ClN4O4S
• Molecular Weight: 529.06 g/mol
• Exact Mass: 528.16
• IUPAC Name: 2-[(4-chlorophenoxy)methyl]-N-[2-[(2-ethoxyphenyl)carbamoylamino]cyclohexyl]-1,3-thiazole-4-carboxamide
• SMILES: CCOc1ccccc1NC(=O)NC1CCCCC1NC(=O)c1csc(COc2ccc(Cl)cc2)n1
• InChI: InChI=1S/C26H29ClN4O4S/c1-2-34-23-10-6-5-9-21(23)31-26(33)30-20-8-4-3-7-19(20)29-25(32)22-16-36-24(28-22)15-35-18-13-11-17(27)12-14-18/h5-6,9-14,16,19-20H,2-4,7-8,15H2,1H3,(H,29,32)(H2,30,31,33)
• InChIKey: CMQCXCXJVCZNQS-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 101.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.06
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenoxy)methyl]-N-[2-[(2-ethoxyphenyl)carbamoylamino]cyclohexyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[(4-chlorophenoxy)methyl]-N-[2-[(2-ethoxyphenyl)carbamoylamino]cyclohexyl]-1,3-thiazole-4-carboxamide (CID 42880049) is 2-[(4-chlorophenoxy)methyl]-N-[2-[(2-ethoxyphenyl)carbamoylamino]cyclohexyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-N-[2-[(2-ethoxyphenyl)carbamoylamino]cyclohexyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-N-[2-[(2-ethoxyphenyl)carbamoylamino]cyclohexyl]-1,3-thiazole-4-carboxamide is CCOc1ccccc1NC(=O)NC1CCCCC1NC(=O)c1csc(COc2ccc(Cl)cc2)n1.

What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-N-[2-[(2-ethoxyphenyl)carbamoylamino]cyclohexyl]-1,3-thiazole-4-carboxamide?

The InChIKey is CMQCXCXJVCZNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O4S/c1-2-34-23-10-6-5-9-21(23)31-26(33)30-20-8-4-3-7-19(20)29-25(32)22-16-36-24(28-22)15-35-18-13-11-17(27)12-14-18/h5-6,9-14,16,19-20H,2-4,7-8,15H2,1H3,(H,29,32)(H2,30,31,33).

What are the key properties of 2-[(4-chlorophenoxy)methyl]-N-[2-[(2-ethoxyphenyl)carbamoylamino]cyclohexyl]-1,3-thiazole-4-carboxamide?

2-[(4-chlorophenoxy)methyl]-N-[2-[(2-ethoxyphenyl)carbamoylamino]cyclohexyl]-1,3-thiazole-4-carboxamide has a molecular weight of 529.06 g/mol, XLogP of 5.64, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenoxy)methyl]-N-[2-[(2-ethoxyphenyl)carbamoylamino]cyclohexyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 42880049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).