3-[4-(dimethylcarbamoyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide

C23H26N4O5 — CID 11495849

IUPAC3-[4-(dimethylcarbamoyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
SMILESC[C@@H](CO)Oc1cc(Oc2ccc(C(=O)N(C)C)cc2)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C23H26N4O5/c1-15(14-28)31-19-11-17(22(29)24-21-9-10-27(4)25-21)12-20(13-19)32-18-7-5-16(6-8-18)23(30)26(2)3/h5-13,15,28H,14H2,1-4H3,(H,24,25,29)/t15-/m0/s1
InChIKeyXOAHBZSSFWLDFT-HNNXBMFYSA-N
MW438.48 g/mol
LogP2.93
Rot. Bonds8

About 3-[4-(dimethylcarbamoyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide

3-[4-(dimethylcarbamoyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide (PubChem CID 11495849) has the molecular formula C23H26N4O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is 3-[4-(dimethylcarbamoyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide.

Molecular Properties

Compound Name3-[4-(dimethylcarbamoyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
PubChem CID11495849
Molecular FormulaC23H26N4O5
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC Name3-[4-(dimethylcarbamoyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
SMILESC[C@@H](CO)Oc1cc(Oc2ccc(C(=O)N(C)C)cc2)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C23H26N4O5/c1-15(14-28)31-19-11-17(22(29)24-21-9-10-27(4)25-21)12-20(13-19)32-18-7-5-16(6-8-18)23(30)26(2)3/h5-13,15,28H,14H2,1-4H3,(H,24,25,29)/t15-/m0/s1
InChIKeyXOAHBZSSFWLDFT-HNNXBMFYSA-N
XLogP2.93
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylcarbamoyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
The IUPAC name of 3-[4-(dimethylcarbamoyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide (CID 11495849) is 3-[4-(dimethylcarbamoyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide.
What is the SMILES notation for 3-[4-(dimethylcarbamoyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
The canonical SMILES for 3-[4-(dimethylcarbamoyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide is C[C@@H](CO)Oc1cc(Oc2ccc(C(=O)N(C)C)cc2)cc(C(=O)Nc2ccn(C)n2)c1.
What is the InChIKey of 3-[4-(dimethylcarbamoyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
The InChIKey is XOAHBZSSFWLDFT-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H26N4O5/c1-15(14-28)31-19-11-17(22(29)24-21-9-10-27(4)25-21)12-20(13-19)32-18-7-5-16(6-8-18)23(30)26(2)3/h5-13,15,28H,14H2,1-4H3,(H,24,25,29)/t15-/m0/s1.
What are the key properties of 3-[4-(dimethylcarbamoyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
3-[4-(dimethylcarbamoyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide has a molecular weight of 438.48 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylcarbamoyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide is sourced from PubChem (CID 11495849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).