2-amino-2-[4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]cyclohexyl]-1-(1,3-thiazolidin-3-yl)ethanone;trihydrochloride

C25H39Cl3N6OS — CID 23139585

About 2-amino-2-[4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]cyclohexyl]-1-(1,3-thiazolidin-3-yl)ethanone;trihydrochloride

2-amino-2-[4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]cyclohexyl]-1-(1,3-thiazolidin-3-yl)ethanone;trihydrochloride (PubChem CID 23139585) has the molecular formula C25H39Cl3N6OS and a molecular weight of 578.05 g/mol. Its IUPAC name is 2-amino-2-[4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]cyclohexyl]-1-(1,3-thiazolidin-3-yl)ethanone;trihydrochloride.

Molecular Properties

• Compound Name: 2-amino-2-[4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]cyclohexyl]-1-(1,3-thiazolidin-3-yl)ethanone;trihydrochloride
• PubChem CID: 23139585
• Molecular Formula: C25H39Cl3N6OS
• Molecular Weight: 578.05 g/mol
• Exact Mass: 576.20
• IUPAC Name: 2-amino-2-[4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]cyclohexyl]-1-(1,3-thiazolidin-3-yl)ethanone;trihydrochloride
• SMILES: Cc1cc(N2CCN(C3CCC(C(N)C(=O)N4CCSC4)CC3)CC2)n(-c2ccccc2)n1.Cl.Cl.Cl
• InChI: InChI=1S/C25H36N6OS.3ClH/c1-19-17-23(31(27-19)22-5-3-2-4-6-22)29-13-11-28(12-14-29)21-9-7-20(8-10-21)24(26)25(32)30-15-16-33-18-30;;;/h2-6,17,20-21,24H,7-16,18,26H2,1H3;3*1H
• InChIKey: ALYQPJATXBCWHV-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 70.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.05
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]cyclohexyl]-1-(1,3-thiazolidin-3-yl)ethanone;trihydrochloride?

The IUPAC name of 2-amino-2-[4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]cyclohexyl]-1-(1,3-thiazolidin-3-yl)ethanone;trihydrochloride (CID 23139585) is 2-amino-2-[4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]cyclohexyl]-1-(1,3-thiazolidin-3-yl)ethanone;trihydrochloride.

What is the SMILES notation for 2-amino-2-[4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]cyclohexyl]-1-(1,3-thiazolidin-3-yl)ethanone;trihydrochloride?

The canonical SMILES for 2-amino-2-[4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]cyclohexyl]-1-(1,3-thiazolidin-3-yl)ethanone;trihydrochloride is Cc1cc(N2CCN(C3CCC(C(N)C(=O)N4CCSC4)CC3)CC2)n(-c2ccccc2)n1.Cl.Cl.Cl.

What is the InChIKey of 2-amino-2-[4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]cyclohexyl]-1-(1,3-thiazolidin-3-yl)ethanone;trihydrochloride?

The InChIKey is ALYQPJATXBCWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6OS.3ClH/c1-19-17-23(31(27-19)22-5-3-2-4-6-22)29-13-11-28(12-14-29)21-9-7-20(8-10-21)24(26)25(32)30-15-16-33-18-30;;;/h2-6,17,20-21,24H,7-16,18,26H2,1H3;3*1H.

What are the key properties of 2-amino-2-[4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]cyclohexyl]-1-(1,3-thiazolidin-3-yl)ethanone;trihydrochloride?

2-amino-2-[4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]cyclohexyl]-1-(1,3-thiazolidin-3-yl)ethanone;trihydrochloride has a molecular weight of 578.05 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-2-[4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]cyclohexyl]-1-(1,3-thiazolidin-3-yl)ethanone;trihydrochloride is sourced from PubChem (CID 23139585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).