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

C23H27N3O2S — CID 58213978

IUPAC2-(2-amino-1,3-thiazol-4-yl)-2,2-dideuterio-N-[2,3,5,6-tetradeuterio-4-[(5S)-4,4-dideuterio-5-hydroxy-5-(2,3,5,6-tetradeuterio-4-methylphenyl)pentyl]phenyl]acetamide
SMILES[2H]c1c([2H])c([C@@H](O)C([2H])([2H])CCCc2c([2H])c([2H])c(NC(=O)C([2H])([2H])c3csc(N)n3)c([2H])c2[2H])c([2H])c([2H])c1C
InChIInChI=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/i5D2,6D,7D,8D,9D,10D,11D,12D,13D,14D2
InChIKeyIRSRFMJKIMHDMD-TUNXOSBJSA-N
MW421.63 g/mol
LogP4.66
Rot. Bonds9

About 2-(2-amino-1,3-thiazol-4-yl)-2,2-dideuterio-N-[2,3,5,6-tetradeuterio-4-[(5S)-4,4-dideuterio-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-[2,3,5,6-tetradeuterio-4-[(5S)-4,4-dideuterio-5-hydroxy-5-(2,3,5,6-tetradeuterio-4-methylphenyl)pentyl]phenyl]acetamide (PubChem CID 58213978) has the molecular formula C23H27N3O2S and a molecular weight of 421.63 g/mol. Its IUPAC name is 2-(2-amino-1,3-thiazol-4-yl)-2,2-dideuterio-N-[2,3,5,6-tetradeuterio-4-[(5S)-4,4-dideuterio-5-hydroxy-5-(2,3,5,6-tetradeuterio-4-methylphenyl)pentyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(2-amino-1,3-thiazol-4-yl)-2,2-dideuterio-N-[2,3,5,6-tetradeuterio-4-[(5S)-4,4-dideuterio-5-hydroxy-5-(2,3,5,6-tetradeuterio-4-methylphenyl)pentyl]phenyl]acetamide
PubChem CID58213978
Molecular FormulaC23H27N3O2S
Molecular Weight421.63 g/mol
Exact Mass421.26
IUPAC Name2-(2-amino-1,3-thiazol-4-yl)-2,2-dideuterio-N-[2,3,5,6-tetradeuterio-4-[(5S)-4,4-dideuterio-5-hydroxy-5-(2,3,5,6-tetradeuterio-4-methylphenyl)pentyl]phenyl]acetamide
SMILES[2H]c1c([2H])c([C@@H](O)C([2H])([2H])CCCc2c([2H])c([2H])c(NC(=O)C([2H])([2H])c3csc(N)n3)c([2H])c2[2H])c([2H])c([2H])c1C
InChIInChI=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/i5D2,6D,7D,8D,9D,10D,11D,12D,13D,14D2
InChIKeyIRSRFMJKIMHDMD-TUNXOSBJSA-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 ≤ 500421.63
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-2,2-dideuterio-N-[2,3,5,6-tetradeuterio-4-[(5S)-4,4-dideuterio-5-hydroxy-5-(2,3,5,6-tetradeuterio-4-methylphenyl)pentyl]phenyl]acetamide?
The IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-2,2-dideuterio-N-[2,3,5,6-tetradeuterio-4-[(5S)-4,4-dideuterio-5-hydroxy-5-(2,3,5,6-tetradeuterio-4-methylphenyl)pentyl]phenyl]acetamide (CID 58213978) is 2-(2-amino-1,3-thiazol-4-yl)-2,2-dideuterio-N-[2,3,5,6-tetradeuterio-4-[(5S)-4,4-dideuterio-5-hydroxy-5-(2,3,5,6-tetradeuterio-4-methylphenyl)pentyl]phenyl]acetamide.
What is the SMILES notation for 2-(2-amino-1,3-thiazol-4-yl)-2,2-dideuterio-N-[2,3,5,6-tetradeuterio-4-[(5S)-4,4-dideuterio-5-hydroxy-5-(2,3,5,6-tetradeuterio-4-methylphenyl)pentyl]phenyl]acetamide?
The canonical SMILES for 2-(2-amino-1,3-thiazol-4-yl)-2,2-dideuterio-N-[2,3,5,6-tetradeuterio-4-[(5S)-4,4-dideuterio-5-hydroxy-5-(2,3,5,6-tetradeuterio-4-methylphenyl)pentyl]phenyl]acetamide is [2H]c1c([2H])c([C@@H](O)C([2H])([2H])CCCc2c([2H])c([2H])c(NC(=O)C([2H])([2H])c3csc(N)n3)c([2H])c2[2H])c([2H])c([2H])c1C.
What is the InChIKey of 2-(2-amino-1,3-thiazol-4-yl)-2,2-dideuterio-N-[2,3,5,6-tetradeuterio-4-[(5S)-4,4-dideuterio-5-hydroxy-5-(2,3,5,6-tetradeuterio-4-methylphenyl)pentyl]phenyl]acetamide?
The InChIKey is IRSRFMJKIMHDMD-TUNXOSBJSA-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/i5D2,6D,7D,8D,9D,10D,11D,12D,13D,14D2.
What are the key properties of 2-(2-amino-1,3-thiazol-4-yl)-2,2-dideuterio-N-[2,3,5,6-tetradeuterio-4-[(5S)-4,4-dideuterio-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-[2,3,5,6-tetradeuterio-4-[(5S)-4,4-dideuterio-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-1,3-thiazol-4-yl)-2,2-dideuterio-N-[2,3,5,6-tetradeuterio-4-[(5S)-4,4-dideuterio-5-hydroxy-5-(2,3,5,6-tetradeuterio-4-methylphenyl)pentyl]phenyl]acetamide is sourced from PubChem (CID 58213978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).