2-(2-amino-5-deuterio-1,3-thiazol-4-yl)-N-[4-[(5S)-5-hydroxy-5-(2,3,5,6-tetradeuterio-4-methylphenyl)pentyl]phenyl]acetamide

C23H27N3O2S — CID 58214031

About 2-(2-amino-5-deuterio-1,3-thiazol-4-yl)-N-[4-[(5S)-5-hydroxy-5-(2,3,5,6-tetradeuterio-4-methylphenyl)pentyl]phenyl]acetamide

2-(2-amino-5-deuterio-1,3-thiazol-4-yl)-N-[4-[(5S)-5-hydroxy-5-(2,3,5,6-tetradeuterio-4-methylphenyl)pentyl]phenyl]acetamide (PubChem CID 58214031) has the molecular formula C23H27N3O2S and a molecular weight of 414.59 g/mol. Its IUPAC name is 2-(2-amino-5-deuterio-1,3-thiazol-4-yl)-N-[4-[(5S)-5-hydroxy-5-(2,3,5,6-tetradeuterio-4-methylphenyl)pentyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(2-amino-5-deuterio-1,3-thiazol-4-yl)-N-[4-[(5S)-5-hydroxy-5-(2,3,5,6-tetradeuterio-4-methylphenyl)pentyl]phenyl]acetamide
• PubChem CID: 58214031
• Molecular Formula: C23H27N3O2S
• Molecular Weight: 414.59 g/mol
• Exact Mass: 414.21
• IUPAC Name: 2-(2-amino-5-deuterio-1,3-thiazol-4-yl)-N-[4-[(5S)-5-hydroxy-5-(2,3,5,6-tetradeuterio-4-methylphenyl)pentyl]phenyl]acetamide
• SMILES: [2H]c1sc(N)nc1CC(=O)Nc1ccc(CCCC[C@H](O)c2c([2H])c([2H])c(C)c([2H])c2[2H])cc1
• InChI: InChI=1S/C23H27N3O2S/c1-16-6-10-18(11-7-16)21(27)5-3-2-4-17-8-12-19(13-9-17)25-22(28)14-20-15-29-23(24)26-20/h6-13,15,21,27H,2-5,14H2,1H3,(H2,24,26)(H,25,28)/t21-/m0/s1/i6D,7D,10D,11D,15D
• InChIKey: IRSRFMJKIMHDMD-MPWJDFISSA-N
• XLogP: 4.66
• TPSA: 88.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.59
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-deuterio-1,3-thiazol-4-yl)-N-[4-[(5S)-5-hydroxy-5-(2,3,5,6-tetradeuterio-4-methylphenyl)pentyl]phenyl]acetamide?

The IUPAC name of 2-(2-amino-5-deuterio-1,3-thiazol-4-yl)-N-[4-[(5S)-5-hydroxy-5-(2,3,5,6-tetradeuterio-4-methylphenyl)pentyl]phenyl]acetamide (CID 58214031) is 2-(2-amino-5-deuterio-1,3-thiazol-4-yl)-N-[4-[(5S)-5-hydroxy-5-(2,3,5,6-tetradeuterio-4-methylphenyl)pentyl]phenyl]acetamide.

What is the SMILES notation for 2-(2-amino-5-deuterio-1,3-thiazol-4-yl)-N-[4-[(5S)-5-hydroxy-5-(2,3,5,6-tetradeuterio-4-methylphenyl)pentyl]phenyl]acetamide?

The canonical SMILES for 2-(2-amino-5-deuterio-1,3-thiazol-4-yl)-N-[4-[(5S)-5-hydroxy-5-(2,3,5,6-tetradeuterio-4-methylphenyl)pentyl]phenyl]acetamide is [2H]c1sc(N)nc1CC(=O)Nc1ccc(CCCC[C@H](O)c2c([2H])c([2H])c(C)c([2H])c2[2H])cc1.

What is the InChIKey of 2-(2-amino-5-deuterio-1,3-thiazol-4-yl)-N-[4-[(5S)-5-hydroxy-5-(2,3,5,6-tetradeuterio-4-methylphenyl)pentyl]phenyl]acetamide?

The InChIKey is IRSRFMJKIMHDMD-MPWJDFISSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-16-6-10-18(11-7-16)21(27)5-3-2-4-17-8-12-19(13-9-17)25-22(28)14-20-15-29-23(24)26-20/h6-13,15,21,27H,2-5,14H2,1H3,(H2,24,26)(H,25,28)/t21-/m0/s1/i6D,7D,10D,11D,15D.

What are the key properties of 2-(2-amino-5-deuterio-1,3-thiazol-4-yl)-N-[4-[(5S)-5-hydroxy-5-(2,3,5,6-tetradeuterio-4-methylphenyl)pentyl]phenyl]acetamide?

2-(2-amino-5-deuterio-1,3-thiazol-4-yl)-N-[4-[(5S)-5-hydroxy-5-(2,3,5,6-tetradeuterio-4-methylphenyl)pentyl]phenyl]acetamide has a molecular weight of 414.59 g/mol, XLogP of 4.66, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-amino-5-deuterio-1,3-thiazol-4-yl)-N-[4-[(5S)-5-hydroxy-5-(2,3,5,6-tetradeuterio-4-methylphenyl)pentyl]phenyl]acetamide is sourced from PubChem (CID 58214031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).