[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-phenylbutanoate

C23H24N2O3S — CID 8758822

IUPAC[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-phenylbutanoate
SMILESCC[C@H](C(=O)OCc1csc(CC(=O)Nc2ccc(C)cc2)n1)c1ccccc1
InChIInChI=1S/C23H24N2O3S/c1-3-20(17-7-5-4-6-8-17)23(27)28-14-19-15-29-22(25-19)13-21(26)24-18-11-9-16(2)10-12-18/h4-12,15,20H,3,13-14H2,1-2H3,(H,24,26)/t20-/m0/s1
InChIKeyNJMHBUGNBLFGRZ-FQEVSTJZSA-N
MW408.52 g/mol
LogP4.87
Rot. Bonds8

About [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-phenylbutanoate

[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-phenylbutanoate (PubChem CID 8758822) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-phenylbutanoate.

Molecular Properties

Compound Name[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-phenylbutanoate
PubChem CID8758822
Molecular FormulaC23H24N2O3S
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC Name[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-phenylbutanoate
SMILESCC[C@H](C(=O)OCc1csc(CC(=O)Nc2ccc(C)cc2)n1)c1ccccc1
InChIInChI=1S/C23H24N2O3S/c1-3-20(17-7-5-4-6-8-17)23(27)28-14-19-15-29-22(25-19)13-21(26)24-18-11-9-16(2)10-12-18/h4-12,15,20H,3,13-14H2,1-2H3,(H,24,26)/t20-/m0/s1
InChIKeyNJMHBUGNBLFGRZ-FQEVSTJZSA-N
XLogP4.87
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 30046246
N-(4-methylphenyl)-2-[4-[[[(4-methylphenyl)-phenylmethyl]amino]methyl]-1,3-thiazol-2-yl]acetamide
CID 78788068
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-pent-2-enoate
CID 18281840
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-but-2-enoate
CID 7981169
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl furan-2-carboxylate
CID 2662246
[2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] 2-phenylbutanoate
CID 55443881
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(2-fluorophenyl)propanoate
CID 31878391
trans-[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8020526
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate
CID 7837960
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 31013317
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2,5-dimethylthiophene-3-carboxylate
CID 8878465
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-ethylindole-3-carboxylate
CID 24523010

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-phenylbutanoate?
The IUPAC name of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-phenylbutanoate (CID 8758822) is [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-phenylbutanoate.
What is the SMILES notation for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-phenylbutanoate?
The canonical SMILES for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-phenylbutanoate is CC[C@H](C(=O)OCc1csc(CC(=O)Nc2ccc(C)cc2)n1)c1ccccc1.
What is the InChIKey of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-phenylbutanoate?
The InChIKey is NJMHBUGNBLFGRZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H24N2O3S/c1-3-20(17-7-5-4-6-8-17)23(27)28-14-19-15-29-22(25-19)13-21(26)24-18-11-9-16(2)10-12-18/h4-12,15,20H,3,13-14H2,1-2H3,(H,24,26)/t20-/m0/s1.
What are the key properties of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-phenylbutanoate?
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-phenylbutanoate has a molecular weight of 408.52 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-phenylbutanoate is sourced from PubChem (CID 8758822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).