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

C21H29N3O2 — CID 50979914

IUPACN-[(2R,4R,6S)-2-tert-butyl-6-(1,5-dimethylpyrazol-4-yl)oxan-4-yl]benzamide
SMILESCc1c([C@@H]2C[C@H](NC(=O)c3ccccc3)C[C@H](C(C)(C)C)O2)cnn1C
InChIInChI=1S/C21H29N3O2/c1-14-17(13-22-24(14)5)18-11-16(12-19(26-18)21(2,3)4)23-20(25)15-9-7-6-8-10-15/h6-10,13,16,18-19H,11-12H2,1-5H3,(H,23,25)/t16-,18-,19+/m0/s1
InChIKeyIGRGBGFAEKQHJV-YTQUADARSA-N
MW355.48 g/mol
LogP3.79
Rot. Bonds3

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

N-[(2R,4R,6S)-2-tert-butyl-6-(1,5-dimethylpyrazol-4-yl)oxan-4-yl]benzamide (PubChem CID 50979914) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is N-[(2R,4R,6S)-2-tert-butyl-6-(1,5-dimethylpyrazol-4-yl)oxan-4-yl]benzamide.

Molecular Properties

Compound NameN-[(2R,4R,6S)-2-tert-butyl-6-(1,5-dimethylpyrazol-4-yl)oxan-4-yl]benzamide
PubChem CID50979914
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC NameN-[(2R,4R,6S)-2-tert-butyl-6-(1,5-dimethylpyrazol-4-yl)oxan-4-yl]benzamide
SMILESCc1c([C@@H]2C[C@H](NC(=O)c3ccccc3)C[C@H](C(C)(C)C)O2)cnn1C
InChIInChI=1S/C21H29N3O2/c1-14-17(13-22-24(14)5)18-11-16(12-19(26-18)21(2,3)4)23-20(25)15-9-7-6-8-10-15/h6-10,13,16,18-19H,11-12H2,1-5H3,(H,23,25)/t16-,18-,19+/m0/s1
InChIKeyIGRGBGFAEKQHJV-YTQUADARSA-N
XLogP3.79
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,6S)-2-tert-butyl-6-(1,5-dimethylpyrazol-4-yl)oxan-4-yl]benzamide?
The IUPAC name of N-[(2R,4R,6S)-2-tert-butyl-6-(1,5-dimethylpyrazol-4-yl)oxan-4-yl]benzamide (CID 50979914) is N-[(2R,4R,6S)-2-tert-butyl-6-(1,5-dimethylpyrazol-4-yl)oxan-4-yl]benzamide.
What is the SMILES notation for N-[(2R,4R,6S)-2-tert-butyl-6-(1,5-dimethylpyrazol-4-yl)oxan-4-yl]benzamide?
The canonical SMILES for N-[(2R,4R,6S)-2-tert-butyl-6-(1,5-dimethylpyrazol-4-yl)oxan-4-yl]benzamide is Cc1c([C@@H]2C[C@H](NC(=O)c3ccccc3)C[C@H](C(C)(C)C)O2)cnn1C.
What is the InChIKey of N-[(2R,4R,6S)-2-tert-butyl-6-(1,5-dimethylpyrazol-4-yl)oxan-4-yl]benzamide?
The InChIKey is IGRGBGFAEKQHJV-YTQUADARSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-14-17(13-22-24(14)5)18-11-16(12-19(26-18)21(2,3)4)23-20(25)15-9-7-6-8-10-15/h6-10,13,16,18-19H,11-12H2,1-5H3,(H,23,25)/t16-,18-,19+/m0/s1.
What are the key properties of N-[(2R,4R,6S)-2-tert-butyl-6-(1,5-dimethylpyrazol-4-yl)oxan-4-yl]benzamide?
N-[(2R,4R,6S)-2-tert-butyl-6-(1,5-dimethylpyrazol-4-yl)oxan-4-yl]benzamide has a molecular weight of 355.48 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R,6S)-2-tert-butyl-6-(1,5-dimethylpyrazol-4-yl)oxan-4-yl]benzamide is sourced from PubChem (CID 50979914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).