N-[(2S,4R,6S)-2-benzyl-6-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)oxan-4-yl]acetamide

C23H33N3O2 — CID 50958700

IUPACN-[(2S,4R,6S)-2-benzyl-6-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)oxan-4-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@H](Cc2ccccc2)O[C@H](c2c(C)nn(C(C)(C)C)c2C)C1
InChIInChI=1S/C23H33N3O2/c1-15-22(16(2)26(25-15)23(4,5)6)21-14-19(24-17(3)27)13-20(28-21)12-18-10-8-7-9-11-18/h7-11,19-21H,12-14H2,1-6H3,(H,24,27)/t19-,20+,21+/m1/s1
InChIKeyJTUNAAUZTBPYNH-HKBOAZHASA-N
MW383.54 g/mol
LogP4.22
Rot. Bonds4

About N-[(2S,4R,6S)-2-benzyl-6-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)oxan-4-yl]acetamide

N-[(2S,4R,6S)-2-benzyl-6-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)oxan-4-yl]acetamide (PubChem CID 50958700) has the molecular formula C23H33N3O2 and a molecular weight of 383.54 g/mol. Its IUPAC name is N-[(2S,4R,6S)-2-benzyl-6-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)oxan-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,4R,6S)-2-benzyl-6-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)oxan-4-yl]acetamide
PubChem CID50958700
Molecular FormulaC23H33N3O2
Molecular Weight383.54 g/mol
Exact Mass383.26
IUPAC NameN-[(2S,4R,6S)-2-benzyl-6-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)oxan-4-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@H](Cc2ccccc2)O[C@H](c2c(C)nn(C(C)(C)C)c2C)C1
InChIInChI=1S/C23H33N3O2/c1-15-22(16(2)26(25-15)23(4,5)6)21-14-19(24-17(3)27)13-20(28-21)12-18-10-8-7-9-11-18/h7-11,19-21H,12-14H2,1-6H3,(H,24,27)/t19-,20+,21+/m1/s1
InChIKeyJTUNAAUZTBPYNH-HKBOAZHASA-N
XLogP4.22
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R,6S)-2-benzyl-6-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)oxan-4-yl]acetamide?
The IUPAC name of N-[(2S,4R,6S)-2-benzyl-6-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)oxan-4-yl]acetamide (CID 50958700) is N-[(2S,4R,6S)-2-benzyl-6-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)oxan-4-yl]acetamide.
What is the SMILES notation for N-[(2S,4R,6S)-2-benzyl-6-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)oxan-4-yl]acetamide?
The canonical SMILES for N-[(2S,4R,6S)-2-benzyl-6-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)oxan-4-yl]acetamide is CC(=O)N[C@@H]1C[C@H](Cc2ccccc2)O[C@H](c2c(C)nn(C(C)(C)C)c2C)C1.
What is the InChIKey of N-[(2S,4R,6S)-2-benzyl-6-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)oxan-4-yl]acetamide?
The InChIKey is JTUNAAUZTBPYNH-HKBOAZHASA-N. The full InChI is InChI=1S/C23H33N3O2/c1-15-22(16(2)26(25-15)23(4,5)6)21-14-19(24-17(3)27)13-20(28-21)12-18-10-8-7-9-11-18/h7-11,19-21H,12-14H2,1-6H3,(H,24,27)/t19-,20+,21+/m1/s1.
What are the key properties of N-[(2S,4R,6S)-2-benzyl-6-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)oxan-4-yl]acetamide?
N-[(2S,4R,6S)-2-benzyl-6-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)oxan-4-yl]acetamide has a molecular weight of 383.54 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4R,6S)-2-benzyl-6-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)oxan-4-yl]acetamide is sourced from PubChem (CID 50958700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).