2-[1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-2-oxoethyl]cyclohexyl]-N-(1,3-thiazol-2-yl)acetamide

C19H28N6O2S — CID 86945883

About 2-[1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-2-oxoethyl]cyclohexyl]-N-(1,3-thiazol-2-yl)acetamide

2-[1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-2-oxoethyl]cyclohexyl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 86945883) has the molecular formula C19H28N6O2S and a molecular weight of 404.54 g/mol. Its IUPAC name is 2-[1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-2-oxoethyl]cyclohexyl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-2-oxoethyl]cyclohexyl]-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 86945883
• Molecular Formula: C19H28N6O2S
• Molecular Weight: 404.54 g/mol
• Exact Mass: 404.20
• IUPAC Name: 2-[1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-2-oxoethyl]cyclohexyl]-N-(1,3-thiazol-2-yl)acetamide
• SMILES: Cc1nnc(CN(C)C(=O)CC2(CC(=O)Nc3nccs3)CCCCC2)n1C
• InChI: InChI=1S/C19H28N6O2S/c1-14-22-23-15(25(14)3)13-24(2)17(27)12-19(7-5-4-6-8-19)11-16(26)21-18-20-9-10-28-18/h9-10H,4-8,11-13H2,1-3H3,(H,20,21,26)
• InChIKey: WXVYTIOCMFSPNP-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.54
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-2-oxoethyl]cyclohexyl]-N-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of 2-[1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-2-oxoethyl]cyclohexyl]-N-(1,3-thiazol-2-yl)acetamide (CID 86945883) is 2-[1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-2-oxoethyl]cyclohexyl]-N-(1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for 2-[1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-2-oxoethyl]cyclohexyl]-N-(1,3-thiazol-2-yl)acetamide?

The canonical SMILES for 2-[1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-2-oxoethyl]cyclohexyl]-N-(1,3-thiazol-2-yl)acetamide is Cc1nnc(CN(C)C(=O)CC2(CC(=O)Nc3nccs3)CCCCC2)n1C.

What is the InChIKey of 2-[1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-2-oxoethyl]cyclohexyl]-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is WXVYTIOCMFSPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O2S/c1-14-22-23-15(25(14)3)13-24(2)17(27)12-19(7-5-4-6-8-19)11-16(26)21-18-20-9-10-28-18/h9-10H,4-8,11-13H2,1-3H3,(H,20,21,26).

What are the key properties of 2-[1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-2-oxoethyl]cyclohexyl]-N-(1,3-thiazol-2-yl)acetamide?

2-[1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-2-oxoethyl]cyclohexyl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 404.54 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-2-oxoethyl]cyclohexyl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 86945883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).