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

C21H29N3O2 — CID 50970864

IUPACN-[(2S,4R,6S)-2-benzyl-6-(3-tert-butyl-1H-pyrazol-5-yl)oxan-4-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@H](Cc2ccccc2)O[C@H](c2cc(C(C)(C)C)n[nH]2)C1
InChIInChI=1S/C21H29N3O2/c1-14(25)22-16-11-17(10-15-8-6-5-7-9-15)26-19(12-16)18-13-20(24-23-18)21(2,3)4/h5-9,13,16-17,19H,10-12H2,1-4H3,(H,22,25)(H,23,24)/t16-,17+,19+/m1/s1
InChIKeyZPRCCOABSDNYTD-AOIWGVFYSA-N
MW355.48 g/mol
LogP3.67
Rot. Bonds4

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

N-[(2S,4R,6S)-2-benzyl-6-(3-tert-butyl-1H-pyrazol-5-yl)oxan-4-yl]acetamide (PubChem CID 50970864) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is N-[(2S,4R,6S)-2-benzyl-6-(3-tert-butyl-1H-pyrazol-5-yl)oxan-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,4R,6S)-2-benzyl-6-(3-tert-butyl-1H-pyrazol-5-yl)oxan-4-yl]acetamide
PubChem CID50970864
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC NameN-[(2S,4R,6S)-2-benzyl-6-(3-tert-butyl-1H-pyrazol-5-yl)oxan-4-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@H](Cc2ccccc2)O[C@H](c2cc(C(C)(C)C)n[nH]2)C1
InChIInChI=1S/C21H29N3O2/c1-14(25)22-16-11-17(10-15-8-6-5-7-9-15)26-19(12-16)18-13-20(24-23-18)21(2,3)4/h5-9,13,16-17,19H,10-12H2,1-4H3,(H,22,25)(H,23,24)/t16-,17+,19+/m1/s1
InChIKeyZPRCCOABSDNYTD-AOIWGVFYSA-N
XLogP3.67
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(2S,4R,6S)-2-benzyl-6-(3-tert-butyl-1H-pyrazol-5-yl)oxan-4-yl]acetamide with MolForge

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Related Compounds

N-[(2S*,4R*,6S*)-2-benzyl-6-(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)tetrahydro-2H-pyran-4-yl]acetamide
CID 50958700
N-[(2S,4R,6S)-2-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-6-(2-methylpropyl)oxan-4-yl]acetamide
CID 50960193
N-[(2R*,4R*,6S*)-2-tert-butyl-6-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)tetrahydro-2H-pyran-4-yl]acetamide
CID 50975248
1-[4-[3-[(3,4-difluorophenyl)-(1H-pyrazol-5-yl)methoxy]propyl]piperazin-1-yl]ethanone
CID 67991918
1-[4-[3-[(3,4-difluorophenyl)-(5-methyl-1H-pyrazol-3-yl)methoxy]propyl]piperazin-1-yl]ethanone
CID 67991960
4-[3-[(3,4-difluorophenyl)-(5-methyl-1H-pyrazol-3-yl)methoxy]propyl]morpholine
CID 67991976
4-[2-[(3,4-difluorophenyl)-(5-methyl-1H-pyrazol-3-yl)methoxy]ethyl]morpholine
CID 67992015
(2S)-2-[4-[5-(oxan-4-yl)-1H-pyrazol-3-yl]phenyl]morpholine
CID 71656530
2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]morpholine
CID 141260761
tert-butyl 2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]morpholine-4-carboxylate
CID 141260778
N-[(2S,4R,6R)-2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-6-(4-fluorophenyl)oxan-4-yl]acetamide
CID 50962320
N-[(2S,4R,6R)-2-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-6-phenyloxan-4-yl]acetamide
CID 50969743

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R,6S)-2-benzyl-6-(3-tert-butyl-1H-pyrazol-5-yl)oxan-4-yl]acetamide?
The IUPAC name of N-[(2S,4R,6S)-2-benzyl-6-(3-tert-butyl-1H-pyrazol-5-yl)oxan-4-yl]acetamide (CID 50970864) is N-[(2S,4R,6S)-2-benzyl-6-(3-tert-butyl-1H-pyrazol-5-yl)oxan-4-yl]acetamide.
What is the SMILES notation for N-[(2S,4R,6S)-2-benzyl-6-(3-tert-butyl-1H-pyrazol-5-yl)oxan-4-yl]acetamide?
The canonical SMILES for N-[(2S,4R,6S)-2-benzyl-6-(3-tert-butyl-1H-pyrazol-5-yl)oxan-4-yl]acetamide is CC(=O)N[C@@H]1C[C@H](Cc2ccccc2)O[C@H](c2cc(C(C)(C)C)n[nH]2)C1.
What is the InChIKey of N-[(2S,4R,6S)-2-benzyl-6-(3-tert-butyl-1H-pyrazol-5-yl)oxan-4-yl]acetamide?
The InChIKey is ZPRCCOABSDNYTD-AOIWGVFYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-14(25)22-16-11-17(10-15-8-6-5-7-9-15)26-19(12-16)18-13-20(24-23-18)21(2,3)4/h5-9,13,16-17,19H,10-12H2,1-4H3,(H,22,25)(H,23,24)/t16-,17+,19+/m1/s1.
What are the key properties of N-[(2S,4R,6S)-2-benzyl-6-(3-tert-butyl-1H-pyrazol-5-yl)oxan-4-yl]acetamide?
N-[(2S,4R,6S)-2-benzyl-6-(3-tert-butyl-1H-pyrazol-5-yl)oxan-4-yl]acetamide has a molecular weight of 355.48 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4R,6S)-2-benzyl-6-(3-tert-butyl-1H-pyrazol-5-yl)oxan-4-yl]acetamide is sourced from PubChem (CID 50970864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).