2-[(3R)-4-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]morpholin-3-yl]-N,N-dimethylacetamide

C26H38N4O5S2 — CID 70659649

About 2-[(3R)-4-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]morpholin-3-yl]-N,N-dimethylacetamide

2-[(3R)-4-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]morpholin-3-yl]-N,N-dimethylacetamide (PubChem CID 70659649) has the molecular formula C26H38N4O5S2 and a molecular weight of 550.75 g/mol. Its IUPAC name is 2-[(3R)-4-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]morpholin-3-yl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[(3R)-4-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]morpholin-3-yl]-N,N-dimethylacetamide
• PubChem CID: 70659649
• Molecular Formula: C26H38N4O5S2
• Molecular Weight: 550.75 g/mol
• Exact Mass: 550.23
• IUPAC Name: 2-[(3R)-4-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]morpholin-3-yl]-N,N-dimethylacetamide
• SMILES: CN(C)C(=O)C[C@@H]1COCCN1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(C)(C)O)cc1
• InChI: InChI=1S/C26H38N4O5S2/c1-26(2,32)20-7-9-21(10-8-20)30-12-11-29(37(33,34)25-6-5-15-36-25)18-23(30)17-28-13-14-35-19-22(28)16-24(31)27(3)4/h5-10,15,22-23,32H,11-14,16-19H2,1-4H3/t22-,23+/m1/s1
• InChIKey: HZEWIPMTNLGQRK-PKTZIBPZSA-N
• XLogP: 2.03
• TPSA: 93.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.75
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]morpholin-3-yl]-N,N-dimethylacetamide?

The IUPAC name of 2-[(3R)-4-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]morpholin-3-yl]-N,N-dimethylacetamide (CID 70659649) is 2-[(3R)-4-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]morpholin-3-yl]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[(3R)-4-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]morpholin-3-yl]-N,N-dimethylacetamide?

The canonical SMILES for 2-[(3R)-4-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]morpholin-3-yl]-N,N-dimethylacetamide is CN(C)C(=O)C[C@@H]1COCCN1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(C)(C)O)cc1.

What is the InChIKey of 2-[(3R)-4-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]morpholin-3-yl]-N,N-dimethylacetamide?

The InChIKey is HZEWIPMTNLGQRK-PKTZIBPZSA-N. The full InChI is InChI=1S/C26H38N4O5S2/c1-26(2,32)20-7-9-21(10-8-20)30-12-11-29(37(33,34)25-6-5-15-36-25)18-23(30)17-28-13-14-35-19-22(28)16-24(31)27(3)4/h5-10,15,22-23,32H,11-14,16-19H2,1-4H3/t22-,23+/m1/s1.

What are the key properties of 2-[(3R)-4-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]morpholin-3-yl]-N,N-dimethylacetamide?

2-[(3R)-4-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]morpholin-3-yl]-N,N-dimethylacetamide has a molecular weight of 550.75 g/mol, XLogP of 2.03, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-4-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]morpholin-3-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 70659649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).