N-[(2S,4R,6S)-2-(1,5-dimethylpyrazol-4-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide

C20H27N3O2 — CID 50980452

IUPACN-[(2S,4R,6S)-2-(1,5-dimethylpyrazol-4-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@H](CCc2ccccc2)O[C@H](c2cnn(C)c2C)C1
InChIInChI=1S/C20H27N3O2/c1-14-19(13-21-23(14)3)20-12-17(22-15(2)24)11-18(25-20)10-9-16-7-5-4-6-8-16/h4-8,13,17-18,20H,9-12H2,1-3H3,(H,22,24)/t17-,18+,20+/m1/s1
InChIKeyKODFVBDDPSOAQO-HBFSDRIKSA-N
MW341.45 g/mol
LogP3.09
Rot. Bonds5

About N-[(2S,4R,6S)-2-(1,5-dimethylpyrazol-4-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide

N-[(2S,4R,6S)-2-(1,5-dimethylpyrazol-4-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide (PubChem CID 50980452) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is N-[(2S,4R,6S)-2-(1,5-dimethylpyrazol-4-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,4R,6S)-2-(1,5-dimethylpyrazol-4-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide
PubChem CID50980452
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC NameN-[(2S,4R,6S)-2-(1,5-dimethylpyrazol-4-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@H](CCc2ccccc2)O[C@H](c2cnn(C)c2C)C1
InChIInChI=1S/C20H27N3O2/c1-14-19(13-21-23(14)3)20-12-17(22-15(2)24)11-18(25-20)10-9-16-7-5-4-6-8-16/h4-8,13,17-18,20H,9-12H2,1-3H3,(H,22,24)/t17-,18+,20+/m1/s1
InChIKeyKODFVBDDPSOAQO-HBFSDRIKSA-N
XLogP3.09
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.09
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-(1,5-dimethylpyrazol-4-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide?
The IUPAC name of N-[(2S,4R,6S)-2-(1,5-dimethylpyrazol-4-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide (CID 50980452) is N-[(2S,4R,6S)-2-(1,5-dimethylpyrazol-4-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide.
What is the SMILES notation for N-[(2S,4R,6S)-2-(1,5-dimethylpyrazol-4-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide?
The canonical SMILES for N-[(2S,4R,6S)-2-(1,5-dimethylpyrazol-4-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide is CC(=O)N[C@@H]1C[C@H](CCc2ccccc2)O[C@H](c2cnn(C)c2C)C1.
What is the InChIKey of N-[(2S,4R,6S)-2-(1,5-dimethylpyrazol-4-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide?
The InChIKey is KODFVBDDPSOAQO-HBFSDRIKSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-14-19(13-21-23(14)3)20-12-17(22-15(2)24)11-18(25-20)10-9-16-7-5-4-6-8-16/h4-8,13,17-18,20H,9-12H2,1-3H3,(H,22,24)/t17-,18+,20+/m1/s1.
What are the key properties of N-[(2S,4R,6S)-2-(1,5-dimethylpyrazol-4-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide?
N-[(2S,4R,6S)-2-(1,5-dimethylpyrazol-4-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide has a molecular weight of 341.45 g/mol, XLogP of 3.09, 5 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-(1,5-dimethylpyrazol-4-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide is sourced from PubChem (CID 50980452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).