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

C23H27N3O2S — CID 159520268

IUPAC2-(2-amino-5-deuterio-1,3-thiazol-4-yl)-2,2-dideuterio-N-[4-[(5S)-2,2,4,4-tetradeuterio-5-hydroxy-5-(2,3,4,6-tetradeuterio-5-methylphenyl)pentyl]phenyl]acetamide
SMILES[2H]c1sc(N)nc1C([2H])([2H])C(=O)Nc1ccc(CC([2H])([2H])CC([2H])([2H])[C@H](O)c2c([2H])c([2H])c([2H])c(C)c2[2H])cc1
InChIInChI=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-/m0/s1/i2D2,4D,5D,7D,8D2,13D,14D2,15D
InChIKeyFWRVKDXZILNTAF-OWWNNEAKSA-N
MW420.62 g/mol
LogP4.66
Rot. Bonds9

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

2-(2-amino-5-deuterio-1,3-thiazol-4-yl)-2,2-dideuterio-N-[4-[(5S)-2,2,4,4-tetradeuterio-5-hydroxy-5-(2,3,4,6-tetradeuterio-5-methylphenyl)pentyl]phenyl]acetamide (PubChem CID 159520268) has the molecular formula C23H27N3O2S and a molecular weight of 420.62 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-tetradeuterio-5-hydroxy-5-(2,3,4,6-tetradeuterio-5-methylphenyl)pentyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(2-amino-5-deuterio-1,3-thiazol-4-yl)-2,2-dideuterio-N-[4-[(5S)-2,2,4,4-tetradeuterio-5-hydroxy-5-(2,3,4,6-tetradeuterio-5-methylphenyl)pentyl]phenyl]acetamide
PubChem CID159520268
Molecular FormulaC23H27N3O2S
Molecular Weight420.62 g/mol
Exact Mass420.25
IUPAC Name2-(2-amino-5-deuterio-1,3-thiazol-4-yl)-2,2-dideuterio-N-[4-[(5S)-2,2,4,4-tetradeuterio-5-hydroxy-5-(2,3,4,6-tetradeuterio-5-methylphenyl)pentyl]phenyl]acetamide
SMILES[2H]c1sc(N)nc1C([2H])([2H])C(=O)Nc1ccc(CC([2H])([2H])CC([2H])([2H])[C@H](O)c2c([2H])c([2H])c([2H])c(C)c2[2H])cc1
InChIInChI=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-/m0/s1/i2D2,4D,5D,7D,8D2,13D,14D2,15D
InChIKeyFWRVKDXZILNTAF-OWWNNEAKSA-N
XLogP4.66
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.62
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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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-tetradeuterio-5-hydroxy-5-(2,3,4,6-tetradeuterio-5-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-tetradeuterio-5-hydroxy-5-(2,3,4,6-tetradeuterio-5-methylphenyl)pentyl]phenyl]acetamide (CID 159520268) is 2-(2-amino-5-deuterio-1,3-thiazol-4-yl)-2,2-dideuterio-N-[4-[(5S)-2,2,4,4-tetradeuterio-5-hydroxy-5-(2,3,4,6-tetradeuterio-5-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-tetradeuterio-5-hydroxy-5-(2,3,4,6-tetradeuterio-5-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-tetradeuterio-5-hydroxy-5-(2,3,4,6-tetradeuterio-5-methylphenyl)pentyl]phenyl]acetamide is [2H]c1sc(N)nc1C([2H])([2H])C(=O)Nc1ccc(CC([2H])([2H])CC([2H])([2H])[C@H](O)c2c([2H])c([2H])c([2H])c(C)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-tetradeuterio-5-hydroxy-5-(2,3,4,6-tetradeuterio-5-methylphenyl)pentyl]phenyl]acetamide?
The InChIKey is FWRVKDXZILNTAF-OWWNNEAKSA-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-/m0/s1/i2D2,4D,5D,7D,8D2,13D,14D2,15D.
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-tetradeuterio-5-hydroxy-5-(2,3,4,6-tetradeuterio-5-methylphenyl)pentyl]phenyl]acetamide?
2-(2-amino-5-deuterio-1,3-thiazol-4-yl)-2,2-dideuterio-N-[4-[(5S)-2,2,4,4-tetradeuterio-5-hydroxy-5-(2,3,4,6-tetradeuterio-5-methylphenyl)pentyl]phenyl]acetamide has a molecular weight of 420.62 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-tetradeuterio-5-hydroxy-5-(2,3,4,6-tetradeuterio-5-methylphenyl)pentyl]phenyl]acetamide is sourced from PubChem (CID 159520268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).