4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-morpholin-4-ylethyl)-N-phenyl-1,3-thiazol-2-imine

C28H36N4O3S2 — CID 98185144

About 4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-morpholin-4-ylethyl)-N-phenyl-1,3-thiazol-2-imine

4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-morpholin-4-ylethyl)-N-phenyl-1,3-thiazol-2-imine (PubChem CID 98185144) has the molecular formula C28H36N4O3S2 and a molecular weight of 540.76 g/mol. Its IUPAC name is 4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-morpholin-4-ylethyl)-N-phenyl-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-morpholin-4-ylethyl)-N-phenyl-1,3-thiazol-2-imine
• PubChem CID: 98185144
• Molecular Formula: C28H36N4O3S2
• Molecular Weight: 540.76 g/mol
• Exact Mass: 540.22
• IUPAC Name: 4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-morpholin-4-ylethyl)-N-phenyl-1,3-thiazol-2-imine
• SMILES: C[C@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(-c3cs/c(=N\c4ccccc4)n3CCN3CCOCC3)c2)C1
• InChI: InChI=1S/C28H36N4O3S2/c1-22-17-23(2)20-31(19-22)37(33,34)26-10-6-7-24(18-26)27-21-36-28(29-25-8-4-3-5-9-25)32(27)12-11-30-13-15-35-16-14-30/h3-10,18,21-23H,11-17,19-20H2,1-2H3/b29-28-/t22-,23-/m0/s1
• InChIKey: IIOMUPPGLPLANA-MYJZRRDVSA-N
• XLogP: 4.45
• TPSA: 67.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.76
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-morpholin-4-ylethyl)-N-phenyl-1,3-thiazol-2-imine?

The IUPAC name of 4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-morpholin-4-ylethyl)-N-phenyl-1,3-thiazol-2-imine (CID 98185144) is 4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-morpholin-4-ylethyl)-N-phenyl-1,3-thiazol-2-imine.

What is the SMILES notation for 4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-morpholin-4-ylethyl)-N-phenyl-1,3-thiazol-2-imine?

The canonical SMILES for 4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-morpholin-4-ylethyl)-N-phenyl-1,3-thiazol-2-imine is C[C@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(-c3cs/c(=N\c4ccccc4)n3CCN3CCOCC3)c2)C1.

What is the InChIKey of 4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-morpholin-4-ylethyl)-N-phenyl-1,3-thiazol-2-imine?

The InChIKey is IIOMUPPGLPLANA-MYJZRRDVSA-N. The full InChI is InChI=1S/C28H36N4O3S2/c1-22-17-23(2)20-31(19-22)37(33,34)26-10-6-7-24(18-26)27-21-36-28(29-25-8-4-3-5-9-25)32(27)12-11-30-13-15-35-16-14-30/h3-10,18,21-23H,11-17,19-20H2,1-2H3/b29-28-/t22-,23-/m0/s1.

What are the key properties of 4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-morpholin-4-ylethyl)-N-phenyl-1,3-thiazol-2-imine?

4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-morpholin-4-ylethyl)-N-phenyl-1,3-thiazol-2-imine has a molecular weight of 540.76 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-morpholin-4-ylethyl)-N-phenyl-1,3-thiazol-2-imine is sourced from PubChem (CID 98185144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).