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

C22H25N3O2S — CID 58213889

IUPAC2-(2-amino-1,3-thiazol-4-yl)-N-[4-[(5S)-2,2,4,4,5-pentadeuterio-5-hydroxy-5-phenylpentyl]phenyl]acetamide
SMILES[2H]C([2H])(Cc1ccc(NC(=O)Cc2csc(N)n2)cc1)CC([2H])([2H])[C@@]([2H])(O)c1ccccc1
InChIInChI=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/i4D2,9D2,20D
InChIKeyZLBDXJADQIMLLU-ZWUYEGKFSA-N
MW400.56 g/mol
LogP4.35
Rot. Bonds9

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

2-(2-amino-1,3-thiazol-4-yl)-N-[4-[(5S)-2,2,4,4,5-pentadeuterio-5-hydroxy-5-phenylpentyl]phenyl]acetamide (PubChem CID 58213889) has the molecular formula C22H25N3O2S and a molecular weight of 400.56 g/mol. Its IUPAC name is 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[(5S)-2,2,4,4,5-pentadeuterio-5-hydroxy-5-phenylpentyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(2-amino-1,3-thiazol-4-yl)-N-[4-[(5S)-2,2,4,4,5-pentadeuterio-5-hydroxy-5-phenylpentyl]phenyl]acetamide
PubChem CID58213889
Molecular FormulaC22H25N3O2S
Molecular Weight400.56 g/mol
Exact Mass400.20
IUPAC Name2-(2-amino-1,3-thiazol-4-yl)-N-[4-[(5S)-2,2,4,4,5-pentadeuterio-5-hydroxy-5-phenylpentyl]phenyl]acetamide
SMILES[2H]C([2H])(Cc1ccc(NC(=O)Cc2csc(N)n2)cc1)CC([2H])([2H])[C@@]([2H])(O)c1ccccc1
InChIInChI=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/i4D2,9D2,20D
InChIKeyZLBDXJADQIMLLU-ZWUYEGKFSA-N
XLogP4.35
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-amino-1,3-thiazol-4-yl)-N-[4-[(5S)-5-deuterio-5-hydroxy-5-phenylpentyl]phenyl]acetamide;2-(2-amino-1,3-thiazol-4-yl)-N-[4-[(5S)-2,2-dideuterio-5-hydroxy-5-phenylpentyl]phenyl]acetamide;2-(2-amino-1,3-thiazol-4-yl)-N-[4-[(5S)-4,4-dideuterio-5-hydroxy-5-phenylpentyl]phenyl]acetamide;2-(2-amino-1,3-thiazol-4-yl)-N-[4-[(5S)-4,4,5-trideuterio-5-hydroxy-5-phenylpentyl]phenyl]acetamide;methane
CID 159058119
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[(5S)-4,4-dideuterio-5-hydroxy-5-phenylpentyl]phenyl]acetamide
CID 58214057
2-(2-amino-5-deuterio-1,3-thiazol-4-yl)-N-[4-[(5S)-2,2,5-trideuterio-5-hydroxy-5-phenylpentyl]phenyl]acetamide
CID 58213935
2-(2-amino-1,3-thiazol-4-yl)-2,2-dideuterio-N-[4-[(5S)-5-deuterio-5-hydroxy-5-phenylpentyl]phenyl]acetamide;2-(2-amino-1,3-thiazol-4-yl)-2,2-dideuterio-N-[4-[(5S)-4,4-dideuterio-5-hydroxy-5-phenylpentyl]phenyl]acetamide;2-(2-amino-1,3-thiazol-4-yl)-2,2-dideuterio-N-[4-[(5S)-5-hydroxy-5-phenylpentyl]phenyl]acetamide;2-(2-amino-1,3-thiazol-4-yl)-N-[4-[(5S)-1,1-dideuterio-5-hydroxy-5-phenylpentyl]phenyl]acetamide;2-(2-amino-1,3-thiazol-4-yl)-2,2-dideuterio-N-[4-[(5S)-4,4,5-trideuterio-5-hydroxy-5-phenylpentyl]phenyl]acetamide;2-(2-amino-1,3-thiazol-4-yl)-N-[4-[(5S)-1,1,4,4,5-pentadeuterio-5-hydroxy-5-phenylpentyl]phenyl]acetamide;2-(2-amino-1,3-thiazol-4-yl)-N-[4-[(5S)-1,1,4,4-tetradeuterio-5-hydroxy-5-phenylpentyl]phenyl]acetamide;2-(2-amino-1,3-thiazol-4-yl)-N-[4-[(5S)-1,1,5-trideuterio-5-hydroxy-5-phenylpentyl]phenyl]acetamide;methane
CID 157282748
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide;dihydrochloride
CID 140665357
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide;ethane
CID 144990968
N-[4-[2-[acetyl-(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-2-(2-amino-1,3-thiazol-4-yl)acetamide
CID 175404239
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[4-hydroxybutyl-(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide
CID 123604327
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
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
2-(2-amino-1,3-thiazol-4-yl)-N-[2,3,5,6-tetradeuterio-4-[(5S)-1,1,4,4-tetradeuterio-5-hydroxy-5-phenylpentyl]phenyl]acetamide
CID 58213925
2-(2-amino-5-deuterio-1,3-thiazol-4-yl)-N-[4-[(5S)-5-deuterio-5-hydroxy-5-phenylpentyl]phenyl]acetamide;2-(2-amino-5-deuterio-1,3-thiazol-4-yl)-N-[4-[(5S)-4,4-dideuterio-5-hydroxy-5-phenylpentyl]phenyl]acetamide;2-(2-amino-5-deuterio-1,3-thiazol-4-yl)-N-[4-[(5S)-5-hydroxy-5-phenylpentyl]phenyl]acetamide;2-(2-amino-1,3-thiazol-4-yl)-2,2-dideuterio-N-[4-[(5S)-1,1,2,2,4,4,5-heptadeuterio-5-hydroxy-5-(2,3,5,6-tetradeuterio-4-methylphenyl)pentyl]phenyl]acetamide;2-(2-amino-1,3-thiazol-4-yl)-2,2-dideuterio-N-[4-[(5S)-1,1,2,2,4,4-hexadeuterio-5-hydroxy-5-(2,3,5,6-tetradeuterio-4-methylphenyl)pentyl]phenyl]acetamide;2-(2-amino-1,3-thiazol-4-yl)-2,2-dideuterio-N-[4-[(5S)-1,1,2,2,5-pentadeuterio-5-hydroxy-5-(2,3,5,6-tetradeuterio-4-methylphenyl)pentyl]phenyl]acetamide
CID 160991798

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[(5S)-2,2,4,4,5-pentadeuterio-5-hydroxy-5-phenylpentyl]phenyl]acetamide?
The IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[(5S)-2,2,4,4,5-pentadeuterio-5-hydroxy-5-phenylpentyl]phenyl]acetamide (CID 58213889) is 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[(5S)-2,2,4,4,5-pentadeuterio-5-hydroxy-5-phenylpentyl]phenyl]acetamide.
What is the SMILES notation for 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[(5S)-2,2,4,4,5-pentadeuterio-5-hydroxy-5-phenylpentyl]phenyl]acetamide?
The canonical SMILES for 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[(5S)-2,2,4,4,5-pentadeuterio-5-hydroxy-5-phenylpentyl]phenyl]acetamide is [2H]C([2H])(Cc1ccc(NC(=O)Cc2csc(N)n2)cc1)CC([2H])([2H])[C@@]([2H])(O)c1ccccc1.
What is the InChIKey of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[(5S)-2,2,4,4,5-pentadeuterio-5-hydroxy-5-phenylpentyl]phenyl]acetamide?
The InChIKey is ZLBDXJADQIMLLU-ZWUYEGKFSA-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/i4D2,9D2,20D.
What are the key properties of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[(5S)-2,2,4,4,5-pentadeuterio-5-hydroxy-5-phenylpentyl]phenyl]acetamide?
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[(5S)-2,2,4,4,5-pentadeuterio-5-hydroxy-5-phenylpentyl]phenyl]acetamide has a molecular weight of 400.56 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-1,3-thiazol-4-yl)-N-[4-[(5S)-2,2,4,4,5-pentadeuterio-5-hydroxy-5-phenylpentyl]phenyl]acetamide is sourced from PubChem (CID 58213889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).