3-[[2-[4-[(2S)-butan-2-yl]phenoxy]acetyl]amino]-N-(1,3-thiazol-2-yl)benzamide

C22H23N3O3S — CID 1116727

IUPAC3-[[2-[4-[(2S)-butan-2-yl]phenoxy]acetyl]amino]-N-(1,3-thiazol-2-yl)benzamide
SMILESCC[C@H](C)c1ccc(OCC(=O)Nc2cccc(C(=O)Nc3nccs3)c2)cc1
InChIInChI=1S/C22H23N3O3S/c1-3-15(2)16-7-9-19(10-8-16)28-14-20(26)24-18-6-4-5-17(13-18)21(27)25-22-23-11-12-29-22/h4-13,15H,3,14H2,1-2H3,(H,24,26)(H,23,25,27)/t15-/m0/s1
InChIKeyIRQSJHBNLJZSSX-HNNXBMFYSA-N
MW409.51 g/mol
LogP4.93
Rot. Bonds8

About 3-[[2-[4-[(2S)-butan-2-yl]phenoxy]acetyl]amino]-N-(1,3-thiazol-2-yl)benzamide

3-[[2-[4-[(2S)-butan-2-yl]phenoxy]acetyl]amino]-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 1116727) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is 3-[[2-[4-[(2S)-butan-2-yl]phenoxy]acetyl]amino]-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-[[2-[4-[(2S)-butan-2-yl]phenoxy]acetyl]amino]-N-(1,3-thiazol-2-yl)benzamide
PubChem CID1116727
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name3-[[2-[4-[(2S)-butan-2-yl]phenoxy]acetyl]amino]-N-(1,3-thiazol-2-yl)benzamide
SMILESCC[C@H](C)c1ccc(OCC(=O)Nc2cccc(C(=O)Nc3nccs3)c2)cc1
InChIInChI=1S/C22H23N3O3S/c1-3-15(2)16-7-9-19(10-8-16)28-14-20(26)24-18-6-4-5-17(13-18)21(27)25-22-23-11-12-29-22/h4-13,15H,3,14H2,1-2H3,(H,24,26)(H,23,25,27)/t15-/m0/s1
InChIKeyIRQSJHBNLJZSSX-HNNXBMFYSA-N
XLogP4.93
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-(4-butan-2-ylphenoxy)acetyl]amino]-N-(1,3-thiazol-2-yl)benzamide
CID 2925349
3-[[(2R)-2-methylbutanoyl]amino]-N-(1,3-thiazol-2-yl)benzamide
CID 27262078
N-(1,3-thiazol-2-yl)-3-[[2-(2,4,5-trimethylphenoxy)acetyl]amino]benzamide
CID 17296385
3-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-N-(1,3-thiazol-2-yl)benzamide
CID 17361413
3-(2-ethylbutanoylamino)-N-(1,3-thiazol-2-yl)benzamide
CID 977043
N-[3-[[2-(4-butan-2-ylphenoxy)acetyl]amino]phenyl]-4-tert-butylbenzamide
CID 23095230
2-(4-propan-2-ylphenoxy)-N-(1,3-thiazol-2-yl)acetamide
CID 723522
[3-[[2-(4-butan-2-ylphenoxy)acetyl]amino]phenyl] acetate
CID 17341802
dimethyl 5-[[2-[4-[(2S)-butan-2-yl]phenoxy]acetyl]amino]benzene-1,3-dicarboxylate
CID 1017629
dimethyl 5-[[2-[4-[(2R)-butan-2-yl]phenoxy]acetyl]amino]benzene-1,3-dicarboxylate
CID 1017628
2-[4-[(2S)-butan-2-yl]phenoxy]-N-(3-nitrophenyl)acetamide
CID 918526
N-(4-butan-2-ylphenyl)-3-(propanoylamino)benzamide
CID 17309567

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[(2S)-butan-2-yl]phenoxy]acetyl]amino]-N-(1,3-thiazol-2-yl)benzamide?
The IUPAC name of 3-[[2-[4-[(2S)-butan-2-yl]phenoxy]acetyl]amino]-N-(1,3-thiazol-2-yl)benzamide (CID 1116727) is 3-[[2-[4-[(2S)-butan-2-yl]phenoxy]acetyl]amino]-N-(1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 3-[[2-[4-[(2S)-butan-2-yl]phenoxy]acetyl]amino]-N-(1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 3-[[2-[4-[(2S)-butan-2-yl]phenoxy]acetyl]amino]-N-(1,3-thiazol-2-yl)benzamide is CC[C@H](C)c1ccc(OCC(=O)Nc2cccc(C(=O)Nc3nccs3)c2)cc1.
What is the InChIKey of 3-[[2-[4-[(2S)-butan-2-yl]phenoxy]acetyl]amino]-N-(1,3-thiazol-2-yl)benzamide?
The InChIKey is IRQSJHBNLJZSSX-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-3-15(2)16-7-9-19(10-8-16)28-14-20(26)24-18-6-4-5-17(13-18)21(27)25-22-23-11-12-29-22/h4-13,15H,3,14H2,1-2H3,(H,24,26)(H,23,25,27)/t15-/m0/s1.
What are the key properties of 3-[[2-[4-[(2S)-butan-2-yl]phenoxy]acetyl]amino]-N-(1,3-thiazol-2-yl)benzamide?
3-[[2-[4-[(2S)-butan-2-yl]phenoxy]acetyl]amino]-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 409.51 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-[(2S)-butan-2-yl]phenoxy]acetyl]amino]-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 1116727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).