ethyl 5-methyl-2-[2-phenylethyl-[3-(1-phenylpyrazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate

C27H28N4O3S — CID 55435102

IUPACethyl 5-methyl-2-[2-phenylethyl-[3-(1-phenylpyrazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N(CCc2ccccc2)C(=O)CCc2cnn(-c3ccccc3)c2)sc1C
InChIInChI=1S/C27H28N4O3S/c1-3-34-26(33)25-20(2)35-27(29-25)30(17-16-21-10-6-4-7-11-21)24(32)15-14-22-18-28-31(19-22)23-12-8-5-9-13-23/h4-13,18-19H,3,14-17H2,1-2H3
InChIKeyAEKABCSRGPNYPR-UHFFFAOYSA-N
MW488.61 g/mol
LogP5.02
Rot. Bonds10

About ethyl 5-methyl-2-[2-phenylethyl-[3-(1-phenylpyrazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate

ethyl 5-methyl-2-[2-phenylethyl-[3-(1-phenylpyrazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 55435102) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is ethyl 5-methyl-2-[2-phenylethyl-[3-(1-phenylpyrazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-[2-phenylethyl-[3-(1-phenylpyrazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID55435102
Molecular FormulaC27H28N4O3S
Molecular Weight488.61 g/mol
Exact Mass488.19
IUPAC Nameethyl 5-methyl-2-[2-phenylethyl-[3-(1-phenylpyrazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N(CCc2ccccc2)C(=O)CCc2cnn(-c3ccccc3)c2)sc1C
InChIInChI=1S/C27H28N4O3S/c1-3-34-26(33)25-20(2)35-27(29-25)30(17-16-21-10-6-4-7-11-21)24(32)15-14-22-18-28-31(19-22)23-12-8-5-9-13-23/h4-13,18-19H,3,14-17H2,1-2H3
InChIKeyAEKABCSRGPNYPR-UHFFFAOYSA-N
XLogP5.02
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.61
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 5-methyl-2-[2-phenylethyl-[3-(1-phenylpyrazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-(4-ethoxyphenyl)acetyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 55369514
ethyl 5-methyl-2-[(2-methylcyclopropanecarbonyl)-(2-phenylethyl)amino]-1,3-thiazole-4-carboxylate
CID 55369710
ethyl 2-[3-(4-fluorophenyl)butanoyl-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 55923712
ethyl 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 55668642
ethyl 2-[2-(4-methoxyphenoxy)propanoyl-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 55504650
ethyl 2-[(3-methoxybenzoyl)-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 55369688
ethyl 2-[[4-(acetamidomethyl)benzoyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 55380885
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 27031624
ethyl 2-[(4-ethoxy-3-methoxybenzoyl)-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 55369668
ethyl 5-methyl-2-[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)-(2-phenylethyl)amino]-1,3-thiazole-4-carboxylate
CID 42892657
ethyl 2-[3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 55369791
ethyl 2-[[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 55596655

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-[2-phenylethyl-[3-(1-phenylpyrazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-2-[2-phenylethyl-[3-(1-phenylpyrazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate (CID 55435102) is ethyl 5-methyl-2-[2-phenylethyl-[3-(1-phenylpyrazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-[2-phenylethyl-[3-(1-phenylpyrazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-[2-phenylethyl-[3-(1-phenylpyrazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(N(CCc2ccccc2)C(=O)CCc2cnn(-c3ccccc3)c2)sc1C.
What is the InChIKey of ethyl 5-methyl-2-[2-phenylethyl-[3-(1-phenylpyrazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is AEKABCSRGPNYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S/c1-3-34-26(33)25-20(2)35-27(29-25)30(17-16-21-10-6-4-7-11-21)24(32)15-14-22-18-28-31(19-22)23-12-8-5-9-13-23/h4-13,18-19H,3,14-17H2,1-2H3.
What are the key properties of ethyl 5-methyl-2-[2-phenylethyl-[3-(1-phenylpyrazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate?
ethyl 5-methyl-2-[2-phenylethyl-[3-(1-phenylpyrazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 488.61 g/mol, XLogP of 5.02, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-[2-phenylethyl-[3-(1-phenylpyrazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 55435102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).