[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-(phenylcarbamoylamino)propanoate

C21H21N3O3S — CID 7805466

IUPAC[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-(phenylcarbamoylamino)propanoate
SMILESCc1ccc(-c2nc(COC(=O)CCNC(=O)Nc3ccccc3)cs2)cc1
InChIInChI=1S/C21H21N3O3S/c1-15-7-9-16(10-8-15)20-23-18(14-28-20)13-27-19(25)11-12-22-21(26)24-17-5-3-2-4-6-17/h2-10,14H,11-13H2,1H3,(H2,22,24,26)
InChIKeyKLMYLSCGSQAOSU-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.37
Rot. Bonds7

About [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-(phenylcarbamoylamino)propanoate

[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-(phenylcarbamoylamino)propanoate (PubChem CID 7805466) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-(phenylcarbamoylamino)propanoate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-(phenylcarbamoylamino)propanoate
PubChem CID7805466
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-(phenylcarbamoylamino)propanoate
SMILESCc1ccc(-c2nc(COC(=O)CCNC(=O)Nc3ccccc3)cs2)cc1
InChIInChI=1S/C21H21N3O3S/c1-15-7-9-16(10-8-15)20-23-18(14-28-20)13-27-19(25)11-12-22-21(26)24-17-5-3-2-4-6-17/h2-10,14H,11-13H2,1H3,(H2,22,24,26)
InChIKeyKLMYLSCGSQAOSU-UHFFFAOYSA-N
XLogP4.37
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-acetamidopropanoate
CID 7197599
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-phenylacetate
CID 55319347
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-acetamidoacetate
CID 75412679
(2-phenyl-1,3-thiazol-4-yl)methyl 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 42966150
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-(2-methoxyphenyl)propanoate
CID 7871098
[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8735177
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-(furan-2-carbonylamino)propanoate
CID 7909265
1-(2-fluorophenyl)-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]urea
CID 47093348
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 30886045
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-[(4-methoxybenzoyl)amino]acetate
CID 8788443
2-methoxyethyl 3-(phenylcarbamoylamino)propanoate
CID 42242981
(2-phenyl-1,3-thiazol-4-yl)methyl 3-(2-phenylethenylsulfonylamino)propanoate
CID 4797496

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-(phenylcarbamoylamino)propanoate?
The IUPAC name of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-(phenylcarbamoylamino)propanoate (CID 7805466) is [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-(phenylcarbamoylamino)propanoate.
What is the SMILES notation for [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-(phenylcarbamoylamino)propanoate?
The canonical SMILES for [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-(phenylcarbamoylamino)propanoate is Cc1ccc(-c2nc(COC(=O)CCNC(=O)Nc3ccccc3)cs2)cc1.
What is the InChIKey of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-(phenylcarbamoylamino)propanoate?
The InChIKey is KLMYLSCGSQAOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-15-7-9-16(10-8-15)20-23-18(14-28-20)13-27-19(25)11-12-22-21(26)24-17-5-3-2-4-6-17/h2-10,14H,11-13H2,1H3,(H2,22,24,26).
What are the key properties of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-(phenylcarbamoylamino)propanoate?
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-(phenylcarbamoylamino)propanoate has a molecular weight of 395.48 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-(phenylcarbamoylamino)propanoate is sourced from PubChem (CID 7805466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).