N-hydroxy-2-[(1S)-2-[5-(hydroxymethyl)triazol-1-yl]-1-[4-(2-phenylethynyl)phenyl]ethoxy]acetamide

C21H20N4O4 — CID 162652008

IUPACN-hydroxy-2-[(1S)-2-[5-(hydroxymethyl)triazol-1-yl]-1-[4-(2-phenylethynyl)phenyl]ethoxy]acetamide
SMILESO=C(CO[C@H](Cn1nncc1CO)c1ccc(C#Cc2ccccc2)cc1)NO
InChIInChI=1S/C21H20N4O4/c26-14-19-12-22-24-25(19)13-20(29-15-21(27)23-28)18-10-8-17(9-11-18)7-6-16-4-2-1-3-5-16/h1-5,8-12,20,26,28H,13-15H2,(H,23,27)/t20-/m1/s1
InChIKeyBMZSWEXEGMIYOC-HXUWFJFHSA-N
MW392.42 g/mol
LogP1.43
Rot. Bonds7

About N-hydroxy-2-[(1S)-2-[5-(hydroxymethyl)triazol-1-yl]-1-[4-(2-phenylethynyl)phenyl]ethoxy]acetamide

N-hydroxy-2-[(1S)-2-[5-(hydroxymethyl)triazol-1-yl]-1-[4-(2-phenylethynyl)phenyl]ethoxy]acetamide (PubChem CID 162652008) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is N-hydroxy-2-[(1S)-2-[5-(hydroxymethyl)triazol-1-yl]-1-[4-(2-phenylethynyl)phenyl]ethoxy]acetamide.

Molecular Properties

Compound NameN-hydroxy-2-[(1S)-2-[5-(hydroxymethyl)triazol-1-yl]-1-[4-(2-phenylethynyl)phenyl]ethoxy]acetamide
PubChem CID162652008
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC NameN-hydroxy-2-[(1S)-2-[5-(hydroxymethyl)triazol-1-yl]-1-[4-(2-phenylethynyl)phenyl]ethoxy]acetamide
SMILESO=C(CO[C@H](Cn1nncc1CO)c1ccc(C#Cc2ccccc2)cc1)NO
InChIInChI=1S/C21H20N4O4/c26-14-19-12-22-24-25(19)13-20(29-15-21(27)23-28)18-10-8-17(9-11-18)7-6-16-4-2-1-3-5-16/h1-5,8-12,20,26,28H,13-15H2,(H,23,27)/t20-/m1/s1
InChIKeyBMZSWEXEGMIYOC-HXUWFJFHSA-N
XLogP1.43
TPSA109.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-[(1S)-2-[5-(hydroxymethyl)triazol-1-yl]-1-[4-(2-phenylethynyl)phenyl]ethoxy]acetamide?
The IUPAC name of N-hydroxy-2-[(1S)-2-[5-(hydroxymethyl)triazol-1-yl]-1-[4-(2-phenylethynyl)phenyl]ethoxy]acetamide (CID 162652008) is N-hydroxy-2-[(1S)-2-[5-(hydroxymethyl)triazol-1-yl]-1-[4-(2-phenylethynyl)phenyl]ethoxy]acetamide.
What is the SMILES notation for N-hydroxy-2-[(1S)-2-[5-(hydroxymethyl)triazol-1-yl]-1-[4-(2-phenylethynyl)phenyl]ethoxy]acetamide?
The canonical SMILES for N-hydroxy-2-[(1S)-2-[5-(hydroxymethyl)triazol-1-yl]-1-[4-(2-phenylethynyl)phenyl]ethoxy]acetamide is O=C(CO[C@H](Cn1nncc1CO)c1ccc(C#Cc2ccccc2)cc1)NO.
What is the InChIKey of N-hydroxy-2-[(1S)-2-[5-(hydroxymethyl)triazol-1-yl]-1-[4-(2-phenylethynyl)phenyl]ethoxy]acetamide?
The InChIKey is BMZSWEXEGMIYOC-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H20N4O4/c26-14-19-12-22-24-25(19)13-20(29-15-21(27)23-28)18-10-8-17(9-11-18)7-6-16-4-2-1-3-5-16/h1-5,8-12,20,26,28H,13-15H2,(H,23,27)/t20-/m1/s1.
What are the key properties of N-hydroxy-2-[(1S)-2-[5-(hydroxymethyl)triazol-1-yl]-1-[4-(2-phenylethynyl)phenyl]ethoxy]acetamide?
N-hydroxy-2-[(1S)-2-[5-(hydroxymethyl)triazol-1-yl]-1-[4-(2-phenylethynyl)phenyl]ethoxy]acetamide has a molecular weight of 392.42 g/mol, XLogP of 1.43, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[(1S)-2-[5-(hydroxymethyl)triazol-1-yl]-1-[4-(2-phenylethynyl)phenyl]ethoxy]acetamide is sourced from PubChem (CID 162652008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).