N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide

C22H21ClN2O2S2 — CID 55584245

About N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide

N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide (PubChem CID 55584245) has the molecular formula C22H21ClN2O2S2 and a molecular weight of 445.01 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide.

Molecular Properties

• Compound Name: N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide
• PubChem CID: 55584245
• Molecular Formula: C22H21ClN2O2S2
• Molecular Weight: 445.01 g/mol
• Exact Mass: 444.07
• IUPAC Name: N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide
• SMILES: CN(C(=O)Cc1csc(-c2ccsc2)n1)C1(c2ccccc2Cl)CCCCC1=O
• InChI: InChI=1S/C22H21ClN2O2S2/c1-25(20(27)12-16-14-29-21(24-16)15-9-11-28-13-15)22(10-5-4-8-19(22)26)17-6-2-3-7-18(17)23/h2-3,6-7,9,11,13-14H,4-5,8,10,12H2,1H3
• InChIKey: ASMGXLPIGSNDQG-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 50.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.01
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide?

The IUPAC name of N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide (CID 55584245) is N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide.

What is the SMILES notation for N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide?

The canonical SMILES for N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide is CN(C(=O)Cc1csc(-c2ccsc2)n1)C1(c2ccccc2Cl)CCCCC1=O.

What is the InChIKey of N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide?

The InChIKey is ASMGXLPIGSNDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O2S2/c1-25(20(27)12-16-14-29-21(24-16)15-9-11-28-13-15)22(10-5-4-8-19(22)26)17-6-2-3-7-18(17)23/h2-3,6-7,9,11,13-14H,4-5,8,10,12H2,1H3.

What are the key properties of N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide?

N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide has a molecular weight of 445.01 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide is sourced from PubChem (CID 55584245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).