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

C20H22N4O3 — CID 137496155

IUPACN-[(2R,4R,6S)-2-(4-hydroxyphenyl)-6-(1-methylbenzotriazol-5-yl)oxan-4-yl]acetamide
SMILESCC(=O)N[C@H]1C[C@@H](c2ccc3c(c2)nnn3C)O[C@@H](c2ccc(O)cc2)C1
InChIInChI=1S/C20H22N4O3/c1-12(25)21-15-10-19(13-3-6-16(26)7-4-13)27-20(11-15)14-5-8-18-17(9-14)22-23-24(18)2/h3-9,15,19-20,26H,10-11H2,1-2H3,(H,21,25)/t15-,19-,20+/m1/s1
InChIKeyVAYYRXIQIPQVFB-YSGRDPCXSA-N
MW366.42 g/mol
LogP2.77
Rot. Bonds3

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

N-[(2R,4R,6S)-2-(4-hydroxyphenyl)-6-(1-methylbenzotriazol-5-yl)oxan-4-yl]acetamide (PubChem CID 137496155) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is N-[(2R,4R,6S)-2-(4-hydroxyphenyl)-6-(1-methylbenzotriazol-5-yl)oxan-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,4R,6S)-2-(4-hydroxyphenyl)-6-(1-methylbenzotriazol-5-yl)oxan-4-yl]acetamide
PubChem CID137496155
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC NameN-[(2R,4R,6S)-2-(4-hydroxyphenyl)-6-(1-methylbenzotriazol-5-yl)oxan-4-yl]acetamide
SMILESCC(=O)N[C@H]1C[C@@H](c2ccc3c(c2)nnn3C)O[C@@H](c2ccc(O)cc2)C1
InChIInChI=1S/C20H22N4O3/c1-12(25)21-15-10-19(13-3-6-16(26)7-4-13)27-20(11-15)14-5-8-18-17(9-14)22-23-24(18)2/h3-9,15,19-20,26H,10-11H2,1-2H3,(H,21,25)/t15-,19-,20+/m1/s1
InChIKeyVAYYRXIQIPQVFB-YSGRDPCXSA-N
XLogP2.77
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,6S)-2-(4-hydroxyphenyl)-6-(1-methylbenzotriazol-5-yl)oxan-4-yl]acetamide?
The IUPAC name of N-[(2R,4R,6S)-2-(4-hydroxyphenyl)-6-(1-methylbenzotriazol-5-yl)oxan-4-yl]acetamide (CID 137496155) is N-[(2R,4R,6S)-2-(4-hydroxyphenyl)-6-(1-methylbenzotriazol-5-yl)oxan-4-yl]acetamide.
What is the SMILES notation for N-[(2R,4R,6S)-2-(4-hydroxyphenyl)-6-(1-methylbenzotriazol-5-yl)oxan-4-yl]acetamide?
The canonical SMILES for N-[(2R,4R,6S)-2-(4-hydroxyphenyl)-6-(1-methylbenzotriazol-5-yl)oxan-4-yl]acetamide is CC(=O)N[C@H]1C[C@@H](c2ccc3c(c2)nnn3C)O[C@@H](c2ccc(O)cc2)C1.
What is the InChIKey of N-[(2R,4R,6S)-2-(4-hydroxyphenyl)-6-(1-methylbenzotriazol-5-yl)oxan-4-yl]acetamide?
The InChIKey is VAYYRXIQIPQVFB-YSGRDPCXSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-12(25)21-15-10-19(13-3-6-16(26)7-4-13)27-20(11-15)14-5-8-18-17(9-14)22-23-24(18)2/h3-9,15,19-20,26H,10-11H2,1-2H3,(H,21,25)/t15-,19-,20+/m1/s1.
What are the key properties of N-[(2R,4R,6S)-2-(4-hydroxyphenyl)-6-(1-methylbenzotriazol-5-yl)oxan-4-yl]acetamide?
N-[(2R,4R,6S)-2-(4-hydroxyphenyl)-6-(1-methylbenzotriazol-5-yl)oxan-4-yl]acetamide has a molecular weight of 366.42 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R,6S)-2-(4-hydroxyphenyl)-6-(1-methylbenzotriazol-5-yl)oxan-4-yl]acetamide is sourced from PubChem (CID 137496155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).