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

C22H25N3O2S — CID 58213931

IUPAC2-(2-amino-5-deuterio-1,3-thiazol-4-yl)-2,2-dideuterio-N-[2,3,5,6-tetradeuterio-4-[(5S)-5-hydroxy-5-phenylpentyl]phenyl]acetamide
SMILES[2H]c1sc(N)nc1C([2H])([2H])C(=O)Nc1c([2H])c([2H])c(CCCC[C@H](O)c2ccccc2)c([2H])c1[2H]
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-/m0/s1/i10D,11D,12D,13D,14D2,15D
InChIKeyZLBDXJADQIMLLU-WHZZUKBWSA-N
MW402.57 g/mol
LogP4.35
Rot. Bonds9

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

2-(2-amino-5-deuterio-1,3-thiazol-4-yl)-2,2-dideuterio-N-[2,3,5,6-tetradeuterio-4-[(5S)-5-hydroxy-5-phenylpentyl]phenyl]acetamide (PubChem CID 58213931) has the molecular formula C22H25N3O2S and a molecular weight of 402.57 g/mol. Its IUPAC name is 2-(2-amino-5-deuterio-1,3-thiazol-4-yl)-2,2-dideuterio-N-[2,3,5,6-tetradeuterio-4-[(5S)-5-hydroxy-5-phenylpentyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(2-amino-5-deuterio-1,3-thiazol-4-yl)-2,2-dideuterio-N-[2,3,5,6-tetradeuterio-4-[(5S)-5-hydroxy-5-phenylpentyl]phenyl]acetamide
PubChem CID58213931
Molecular FormulaC22H25N3O2S
Molecular Weight402.57 g/mol
Exact Mass402.21
IUPAC Name2-(2-amino-5-deuterio-1,3-thiazol-4-yl)-2,2-dideuterio-N-[2,3,5,6-tetradeuterio-4-[(5S)-5-hydroxy-5-phenylpentyl]phenyl]acetamide
SMILES[2H]c1sc(N)nc1C([2H])([2H])C(=O)Nc1c([2H])c([2H])c(CCCC[C@H](O)c2ccccc2)c([2H])c1[2H]
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-/m0/s1/i10D,11D,12D,13D,14D2,15D
InChIKeyZLBDXJADQIMLLU-WHZZUKBWSA-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 ≤ 500402.57
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-[2,3,5,6-tetradeuterio-4-[(5S)-5-hydroxy-5-phenylpentyl]phenyl]acetamide?
The IUPAC name of 2-(2-amino-5-deuterio-1,3-thiazol-4-yl)-2,2-dideuterio-N-[2,3,5,6-tetradeuterio-4-[(5S)-5-hydroxy-5-phenylpentyl]phenyl]acetamide (CID 58213931) is 2-(2-amino-5-deuterio-1,3-thiazol-4-yl)-2,2-dideuterio-N-[2,3,5,6-tetradeuterio-4-[(5S)-5-hydroxy-5-phenylpentyl]phenyl]acetamide.
What is the SMILES notation for 2-(2-amino-5-deuterio-1,3-thiazol-4-yl)-2,2-dideuterio-N-[2,3,5,6-tetradeuterio-4-[(5S)-5-hydroxy-5-phenylpentyl]phenyl]acetamide?
The canonical SMILES for 2-(2-amino-5-deuterio-1,3-thiazol-4-yl)-2,2-dideuterio-N-[2,3,5,6-tetradeuterio-4-[(5S)-5-hydroxy-5-phenylpentyl]phenyl]acetamide is [2H]c1sc(N)nc1C([2H])([2H])C(=O)Nc1c([2H])c([2H])c(CCCC[C@H](O)c2ccccc2)c([2H])c1[2H].
What is the InChIKey of 2-(2-amino-5-deuterio-1,3-thiazol-4-yl)-2,2-dideuterio-N-[2,3,5,6-tetradeuterio-4-[(5S)-5-hydroxy-5-phenylpentyl]phenyl]acetamide?
The InChIKey is ZLBDXJADQIMLLU-WHZZUKBWSA-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-/m0/s1/i10D,11D,12D,13D,14D2,15D.
What are the key properties of 2-(2-amino-5-deuterio-1,3-thiazol-4-yl)-2,2-dideuterio-N-[2,3,5,6-tetradeuterio-4-[(5S)-5-hydroxy-5-phenylpentyl]phenyl]acetamide?
2-(2-amino-5-deuterio-1,3-thiazol-4-yl)-2,2-dideuterio-N-[2,3,5,6-tetradeuterio-4-[(5S)-5-hydroxy-5-phenylpentyl]phenyl]acetamide has a molecular weight of 402.57 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-5-deuterio-1,3-thiazol-4-yl)-2,2-dideuterio-N-[2,3,5,6-tetradeuterio-4-[(5S)-5-hydroxy-5-phenylpentyl]phenyl]acetamide is sourced from PubChem (CID 58213931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).