2-[2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholin-4-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone

C21H31N5O2S — CID 86895534

About 2-[2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholin-4-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone

2-[2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholin-4-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 86895534) has the molecular formula C21H31N5O2S and a molecular weight of 417.58 g/mol. Its IUPAC name is 2-[2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholin-4-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholin-4-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
• PubChem CID: 86895534
• Molecular Formula: C21H31N5O2S
• Molecular Weight: 417.58 g/mol
• Exact Mass: 417.22
• IUPAC Name: 2-[2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholin-4-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
• SMILES: Cc1cc(C)n(CC2CN(CC(=O)N3CCN(Cc4ccsc4)CC3)CCO2)n1
• InChI: InChI=1S/C21H31N5O2S/c1-17-11-18(2)26(22-17)14-20-13-24(8-9-28-20)15-21(27)25-6-4-23(5-7-25)12-19-3-10-29-16-19/h3,10-11,16,20H,4-9,12-15H2,1-2H3
• InChIKey: IPPLBMOQBIWYGD-UHFFFAOYSA-N
• XLogP: 1.61
• TPSA: 53.84 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.58
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholin-4-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone?

The IUPAC name of 2-[2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholin-4-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone (CID 86895534) is 2-[2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholin-4-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholin-4-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone?

The canonical SMILES for 2-[2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholin-4-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone is Cc1cc(C)n(CC2CN(CC(=O)N3CCN(Cc4ccsc4)CC3)CCO2)n1.

What is the InChIKey of 2-[2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholin-4-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone?

The InChIKey is IPPLBMOQBIWYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2S/c1-17-11-18(2)26(22-17)14-20-13-24(8-9-28-20)15-21(27)25-6-4-23(5-7-25)12-19-3-10-29-16-19/h3,10-11,16,20H,4-9,12-15H2,1-2H3.

What are the key properties of 2-[2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholin-4-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone?

2-[2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholin-4-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 417.58 g/mol, XLogP of 1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholin-4-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 86895534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).