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

C23H27N3O2S — CID 159520293

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

2-(2-amino-1,3-thiazol-4-yl)-N-[4-[(5S)-1,1,4,4,5-pentadeuterio-5-hydroxy-5-(2,3,4,6-tetradeuterio-5-methylphenyl)pentyl]phenyl]acetamide (PubChem CID 159520293) has the molecular formula C23H27N3O2S and a molecular weight of 418.61 g/mol. Its IUPAC name is 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[(5S)-1,1,4,4,5-pentadeuterio-5-hydroxy-5-(2,3,4,6-tetradeuterio-5-methylphenyl)pentyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[(5S)-1,1,4,4,5-pentadeuterio-5-hydroxy-5-(2,3,4,6-tetradeuterio-5-methylphenyl)pentyl]phenyl]acetamide
• PubChem CID: 159520293
• Molecular Formula: C23H27N3O2S
• Molecular Weight: 418.61 g/mol
• Exact Mass: 418.24
• IUPAC Name: 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[(5S)-1,1,4,4,5-pentadeuterio-5-hydroxy-5-(2,3,4,6-tetradeuterio-5-methylphenyl)pentyl]phenyl]acetamide
• SMILES: [2H]c1c([2H])c(C)c([2H])c([C@]([2H])(O)C([2H])([2H])CCC([2H])([2H])c2ccc(NC(=O)Cc3csc(N)n3)cc2)c1[2H]
• InChI: InChI=1S/C23H27N3O2S/c1-16-5-4-7-18(13-16)21(27)8-3-2-6-17-9-11-19(12-10-17)25-22(28)14-20-15-29-23(24)26-20/h4-5,7,9-13,15,21,27H,2-3,6,8,14H2,1H3,(H2,24,26)(H,25,28)/t21-/m1/s1/i4D,5D,6D2,7D,8D2,13D,21D
• InChIKey: FWRVKDXZILNTAF-FUKCIMRYSA-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	418.61
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[(5S)-1,1,4,4,5-pentadeuterio-5-hydroxy-5-(2,3,4,6-tetradeuterio-5-methylphenyl)pentyl]phenyl]acetamide (CID 159520293) is 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[(5S)-1,1,4,4,5-pentadeuterio-5-hydroxy-5-(2,3,4,6-tetradeuterio-5-methylphenyl)pentyl]phenyl]acetamide.

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

The canonical SMILES for 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[(5S)-1,1,4,4,5-pentadeuterio-5-hydroxy-5-(2,3,4,6-tetradeuterio-5-methylphenyl)pentyl]phenyl]acetamide is [2H]c1c([2H])c(C)c([2H])c([C@]([2H])(O)C([2H])([2H])CCC([2H])([2H])c2ccc(NC(=O)Cc3csc(N)n3)cc2)c1[2H].

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

The InChIKey is FWRVKDXZILNTAF-FUKCIMRYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-16-5-4-7-18(13-16)21(27)8-3-2-6-17-9-11-19(12-10-17)25-22(28)14-20-15-29-23(24)26-20/h4-5,7,9-13,15,21,27H,2-3,6,8,14H2,1H3,(H2,24,26)(H,25,28)/t21-/m1/s1/i4D,5D,6D2,7D,8D2,13D,21D.

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

2-(2-amino-1,3-thiazol-4-yl)-N-[4-[(5S)-1,1,4,4,5-pentadeuterio-5-hydroxy-5-(2,3,4,6-tetradeuterio-5-methylphenyl)pentyl]phenyl]acetamide has a molecular weight of 418.61 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-1,3-thiazol-4-yl)-N-[4-[(5S)-1,1,4,4,5-pentadeuterio-5-hydroxy-5-(2,3,4,6-tetradeuterio-5-methylphenyl)pentyl]phenyl]acetamide is sourced from PubChem (CID 159520293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).