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

C23H27N3O2S — CID 58213897

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

2-(2-amino-5-deuterio-1,3-thiazol-4-yl)-2,2-dideuterio-N-[4-[(5S)-2,2,4,4,5-pentadeuterio-5-hydroxy-5-(2,3,5,6-tetradeuterio-4-methylphenyl)pentyl]phenyl]acetamide (PubChem CID 58213897) has the molecular formula C23H27N3O2S and a molecular weight of 421.63 g/mol. Its IUPAC name is 2-(2-amino-5-deuterio-1,3-thiazol-4-yl)-2,2-dideuterio-N-[4-[(5S)-2,2,4,4,5-pentadeuterio-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)-2,2-dideuterio-N-[4-[(5S)-2,2,4,4,5-pentadeuterio-5-hydroxy-5-(2,3,5,6-tetradeuterio-4-methylphenyl)pentyl]phenyl]acetamide
• PubChem CID: 58213897
• Molecular Formula: C23H27N3O2S
• Molecular Weight: 421.63 g/mol
• Exact Mass: 421.26
• IUPAC Name: 2-(2-amino-5-deuterio-1,3-thiazol-4-yl)-2,2-dideuterio-N-[4-[(5S)-2,2,4,4,5-pentadeuterio-5-hydroxy-5-(2,3,5,6-tetradeuterio-4-methylphenyl)pentyl]phenyl]acetamide
• SMILES: [2H]c1sc(N)nc1C([2H])([2H])C(=O)Nc1ccc(CC([2H])([2H])CC([2H])([2H])[C@]([2H])(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/i2D2,5D2,6D,7D,10D,11D,14D2,15D,21D
• InChIKey: IRSRFMJKIMHDMD-ROCTWZOISA-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	421.63
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-5-deuterio-1,3-thiazol-4-yl)-2,2-dideuterio-N-[4-[(5S)-2,2,4,4,5-pentadeuterio-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)-2,2-dideuterio-N-[4-[(5S)-2,2,4,4,5-pentadeuterio-5-hydroxy-5-(2,3,5,6-tetradeuterio-4-methylphenyl)pentyl]phenyl]acetamide (CID 58213897) is 2-(2-amino-5-deuterio-1,3-thiazol-4-yl)-2,2-dideuterio-N-[4-[(5S)-2,2,4,4,5-pentadeuterio-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)-2,2-dideuterio-N-[4-[(5S)-2,2,4,4,5-pentadeuterio-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)-2,2-dideuterio-N-[4-[(5S)-2,2,4,4,5-pentadeuterio-5-hydroxy-5-(2,3,5,6-tetradeuterio-4-methylphenyl)pentyl]phenyl]acetamide is [2H]c1sc(N)nc1C([2H])([2H])C(=O)Nc1ccc(CC([2H])([2H])CC([2H])([2H])[C@]([2H])(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)-2,2-dideuterio-N-[4-[(5S)-2,2,4,4,5-pentadeuterio-5-hydroxy-5-(2,3,5,6-tetradeuterio-4-methylphenyl)pentyl]phenyl]acetamide?

The InChIKey is IRSRFMJKIMHDMD-ROCTWZOISA-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/i2D2,5D2,6D,7D,10D,11D,14D2,15D,21D.

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

2-(2-amino-5-deuterio-1,3-thiazol-4-yl)-2,2-dideuterio-N-[4-[(5S)-2,2,4,4,5-pentadeuterio-5-hydroxy-5-(2,3,5,6-tetradeuterio-4-methylphenyl)pentyl]phenyl]acetamide has a molecular weight of 421.63 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)-2,2-dideuterio-N-[4-[(5S)-2,2,4,4,5-pentadeuterio-5-hydroxy-5-(2,3,5,6-tetradeuterio-4-methylphenyl)pentyl]phenyl]acetamide is sourced from PubChem (CID 58213897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).