N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(3-methyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetamide

C20H23N5O4 — CID 70773825

IUPACN-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(3-methyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetamide
SMILESCc1cc(C[C@@H]2COC[C@@H]2NC(=O)Cn2nc(C)n(-c3ccccc3)c2=O)on1
InChIInChI=1S/C20H23N5O4/c1-13-8-17(29-23-13)9-15-11-28-12-18(15)21-19(26)10-24-20(27)25(14(2)22-24)16-6-4-3-5-7-16/h3-8,15,18H,9-12H2,1-2H3,(H,21,26)/t15-,18+/m1/s1
InChIKeyHUXFMXFHGYEFJK-QAPCUYQASA-N
MW397.44 g/mol
LogP1.01
Rot. Bonds6

About N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(3-methyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetamide

N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(3-methyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetamide (PubChem CID 70773825) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(3-methyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(3-methyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetamide
PubChem CID70773825
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC NameN-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(3-methyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetamide
SMILESCc1cc(C[C@@H]2COC[C@@H]2NC(=O)Cn2nc(C)n(-c3ccccc3)c2=O)on1
InChIInChI=1S/C20H23N5O4/c1-13-8-17(29-23-13)9-15-11-28-12-18(15)21-19(26)10-24-20(27)25(14(2)22-24)16-6-4-3-5-7-16/h3-8,15,18H,9-12H2,1-2H3,(H,21,26)/t15-,18+/m1/s1
InChIKeyHUXFMXFHGYEFJK-QAPCUYQASA-N
XLogP1.01
TPSA104.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(3-methyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(3-methyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetamide (CID 70773825) is N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(3-methyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(3-methyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(3-methyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetamide is Cc1cc(C[C@@H]2COC[C@@H]2NC(=O)Cn2nc(C)n(-c3ccccc3)c2=O)on1.
What is the InChIKey of N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(3-methyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetamide?
The InChIKey is HUXFMXFHGYEFJK-QAPCUYQASA-N. The full InChI is InChI=1S/C20H23N5O4/c1-13-8-17(29-23-13)9-15-11-28-12-18(15)21-19(26)10-24-20(27)25(14(2)22-24)16-6-4-3-5-7-16/h3-8,15,18H,9-12H2,1-2H3,(H,21,26)/t15-,18+/m1/s1.
What are the key properties of N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(3-methyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetamide?
N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(3-methyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetamide has a molecular weight of 397.44 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(3-methyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 70773825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).