[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate

C21H23N3O3S — CID 8837746

IUPAC[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCc1ccc(-c2nc(C)c(C(=O)OCC(=O)N[C@](C)(C#N)C3CC3)s2)cc1
InChIInChI=1S/C21H23N3O3S/c1-4-14-5-7-15(8-6-14)19-23-13(2)18(28-19)20(26)27-11-17(25)24-21(3,12-22)16-9-10-16/h5-8,16H,4,9-11H2,1-3H3,(H,24,25)/t21-/m1/s1
InChIKeyCQBBXXLODBMRRK-OAQYLSRUSA-N
MW397.50 g/mol
LogP3.65
Rot. Bonds7

About [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate

[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 8837746) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID8837746
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCc1ccc(-c2nc(C)c(C(=O)OCC(=O)N[C@](C)(C#N)C3CC3)s2)cc1
InChIInChI=1S/C21H23N3O3S/c1-4-14-5-7-15(8-6-14)19-23-13(2)18(28-19)20(26)27-11-17(25)24-21(3,12-22)16-9-10-16/h5-8,16H,4,9-11H2,1-3H3,(H,24,25)/t21-/m1/s1
InChIKeyCQBBXXLODBMRRK-OAQYLSRUSA-N
XLogP3.65
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8837726
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666376
[2-(3-cyanoanilino)-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8837685
N-(2-cyano-3-methylbutan-2-yl)-2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 86913775
[2-(2-chloroanilino)-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8837680
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7538290
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 7847118
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8857232
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8837717
[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8837719
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 8664372
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8824834

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate (CID 8837746) is [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate is CCc1ccc(-c2nc(C)c(C(=O)OCC(=O)N[C@](C)(C#N)C3CC3)s2)cc1.
What is the InChIKey of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is CQBBXXLODBMRRK-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-4-14-5-7-15(8-6-14)19-23-13(2)18(28-19)20(26)27-11-17(25)24-21(3,12-22)16-9-10-16/h5-8,16H,4,9-11H2,1-3H3,(H,24,25)/t21-/m1/s1.
What are the key properties of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate?
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 397.50 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 8837746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).