2-(2-amino-5-deuterio-1,3-thiazol-4-yl)-2,2-dideuterio-N-[4-[(5S)-5-deuterio-5-hydroxy-5-phenylpentyl]phenyl]acetamide

C22H25N3O2S — CID 58214104

About 2-(2-amino-5-deuterio-1,3-thiazol-4-yl)-2,2-dideuterio-N-[4-[(5S)-5-deuterio-5-hydroxy-5-phenylpentyl]phenyl]acetamide

2-(2-amino-5-deuterio-1,3-thiazol-4-yl)-2,2-dideuterio-N-[4-[(5S)-5-deuterio-5-hydroxy-5-phenylpentyl]phenyl]acetamide (PubChem CID 58214104) has the molecular formula C22H25N3O2S and a molecular weight of 399.55 g/mol. Its IUPAC name is 2-(2-amino-5-deuterio-1,3-thiazol-4-yl)-2,2-dideuterio-N-[4-[(5S)-5-deuterio-5-hydroxy-5-phenylpentyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(2-amino-5-deuterio-1,3-thiazol-4-yl)-2,2-dideuterio-N-[4-[(5S)-5-deuterio-5-hydroxy-5-phenylpentyl]phenyl]acetamide
• PubChem CID: 58214104
• Molecular Formula: C22H25N3O2S
• Molecular Weight: 399.55 g/mol
• Exact Mass: 399.19
• IUPAC Name: 2-(2-amino-5-deuterio-1,3-thiazol-4-yl)-2,2-dideuterio-N-[4-[(5S)-5-deuterio-5-hydroxy-5-phenylpentyl]phenyl]acetamide
• SMILES: [2H]c1sc(N)nc1C([2H])([2H])C(=O)Nc1ccc(CCCC[C@@]([2H])(O)c2ccccc2)cc1
• InChI: InChI=1S/C22H25N3O2S/c23-22-25-19(15-28-22)14-21(27)24-18-12-10-16(11-13-18)6-4-5-9-20(26)17-7-2-1-3-8-17/h1-3,7-8,10-13,15,20,26H,4-6,9,14H2,(H2,23,25)(H,24,27)/t20-/m1/s1/i14D2,15D,20D
• InChIKey: ZLBDXJADQIMLLU-OBSIYYOISA-N
• XLogP: 4.35
• TPSA: 88.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.55
LogP ≤ 5	4.35
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)-2,2-dideuterio-N-[4-[(5S)-5-deuterio-5-hydroxy-5-phenylpentyl]phenyl]acetamide?

The IUPAC name of 2-(2-amino-5-deuterio-1,3-thiazol-4-yl)-2,2-dideuterio-N-[4-[(5S)-5-deuterio-5-hydroxy-5-phenylpentyl]phenyl]acetamide (CID 58214104) is 2-(2-amino-5-deuterio-1,3-thiazol-4-yl)-2,2-dideuterio-N-[4-[(5S)-5-deuterio-5-hydroxy-5-phenylpentyl]phenyl]acetamide.

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

The canonical SMILES for 2-(2-amino-5-deuterio-1,3-thiazol-4-yl)-2,2-dideuterio-N-[4-[(5S)-5-deuterio-5-hydroxy-5-phenylpentyl]phenyl]acetamide is [2H]c1sc(N)nc1C([2H])([2H])C(=O)Nc1ccc(CCCC[C@@]([2H])(O)c2ccccc2)cc1.

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

The InChIKey is ZLBDXJADQIMLLU-OBSIYYOISA-N. The full InChI is InChI=1S/C22H25N3O2S/c23-22-25-19(15-28-22)14-21(27)24-18-12-10-16(11-13-18)6-4-5-9-20(26)17-7-2-1-3-8-17/h1-3,7-8,10-13,15,20,26H,4-6,9,14H2,(H2,23,25)(H,24,27)/t20-/m1/s1/i14D2,15D,20D.

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

2-(2-amino-5-deuterio-1,3-thiazol-4-yl)-2,2-dideuterio-N-[4-[(5S)-5-deuterio-5-hydroxy-5-phenylpentyl]phenyl]acetamide has a molecular weight of 399.55 g/mol, XLogP of 4.35, 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)-2,2-dideuterio-N-[4-[(5S)-5-deuterio-5-hydroxy-5-phenylpentyl]phenyl]acetamide is sourced from PubChem (CID 58214104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).