N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide;N,4-dipyridin-2-yl-1,3-thiazol-2-amine;dihydrochloride

C37H45Cl2N7O4S — CID 72551287

About N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide;N,4-dipyridin-2-yl-1,3-thiazol-2-amine;dihydrochloride

N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide;N,4-dipyridin-2-yl-1,3-thiazol-2-amine;dihydrochloride (PubChem CID 72551287) has the molecular formula C37H45Cl2N7O4S and a molecular weight of 754.79 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide;N,4-dipyridin-2-yl-1,3-thiazol-2-amine;dihydrochloride.

Molecular Properties

• Compound Name: N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide;N,4-dipyridin-2-yl-1,3-thiazol-2-amine;dihydrochloride
• PubChem CID: 72551287
• Molecular Formula: C37H45Cl2N7O4S
• Molecular Weight: 754.79 g/mol
• Exact Mass: 753.26
• IUPAC Name: N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide;N,4-dipyridin-2-yl-1,3-thiazol-2-amine;dihydrochloride
• SMILES: COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1.Cl.Cl.c1ccc(Nc2nc(-c3ccccn3)cs2)nc1
• InChI: InChI=1S/C24H33N3O4.C13H10N4S.2ClH/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3;1-3-7-14-10(5-1)11-9-18-13(16-11)17-12-6-2-4-8-15-12;;/h4-10,20,28H,11-17H2,1-3H3,(H,25,29);1-9H,(H,15,16,17);2*1H
• InChIKey: KWSQQXAOHFWYCG-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 124.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	754.79
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide;N,4-dipyridin-2-yl-1,3-thiazol-2-amine;dihydrochloride?

The IUPAC name of N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide;N,4-dipyridin-2-yl-1,3-thiazol-2-amine;dihydrochloride (CID 72551287) is N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide;N,4-dipyridin-2-yl-1,3-thiazol-2-amine;dihydrochloride.

What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide;N,4-dipyridin-2-yl-1,3-thiazol-2-amine;dihydrochloride?

The canonical SMILES for N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide;N,4-dipyridin-2-yl-1,3-thiazol-2-amine;dihydrochloride is COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1.Cl.Cl.c1ccc(Nc2nc(-c3ccccn3)cs2)nc1.

What is the InChIKey of N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide;N,4-dipyridin-2-yl-1,3-thiazol-2-amine;dihydrochloride?

The InChIKey is KWSQQXAOHFWYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4.C13H10N4S.2ClH/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3;1-3-7-14-10(5-1)11-9-18-13(16-11)17-12-6-2-4-8-15-12;;/h4-10,20,28H,11-17H2,1-3H3,(H,25,29);1-9H,(H,15,16,17);2*1H.

What are the key properties of N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide;N,4-dipyridin-2-yl-1,3-thiazol-2-amine;dihydrochloride?

N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide;N,4-dipyridin-2-yl-1,3-thiazol-2-amine;dihydrochloride has a molecular weight of 754.79 g/mol, XLogP of 6.50, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide;N,4-dipyridin-2-yl-1,3-thiazol-2-amine;dihydrochloride is sourced from PubChem (CID 72551287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).