[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate

C19H21N3O3S — CID 8617925

IUPAC[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccccc2)c(C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)s1
InChIInChI=1S/C19H21N3O3S/c1-12(2)19(4,11-20)22-15(23)10-25-18(24)17-16(21-13(3)26-17)14-8-6-5-7-9-14/h5-9,12H,10H2,1-4H3,(H,22,23)/t19-/m1/s1
InChIKeySRVDZIFLNSETGZ-LJQANCHMSA-N
MW371.46 g/mol
LogP3.33
Rot. Bonds6

About [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate

[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 8617925) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
PubChem CID8617925
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccccc2)c(C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)s1
InChIInChI=1S/C19H21N3O3S/c1-12(2)19(4,11-20)22-15(23)10-25-18(24)17-16(21-13(3)26-17)14-8-6-5-7-9-14/h5-9,12H,10H2,1-4H3,(H,22,23)/t19-/m1/s1
InChIKeySRVDZIFLNSETGZ-LJQANCHMSA-N
XLogP3.33
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

[2-oxo-2-(propylamino)ethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8617909
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-phenylquinoline-4-carboxylate
CID 7777394
[2-(2-methoxyethylamino)-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8617788
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 25417145
[2-(2,6-diethylanilino)-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8617601
[2-(2-fluoroanilino)-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8617683
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-fluorobenzoate
CID 2651017
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8618474
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-methylbenzoate
CID 2651054
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8617753
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8617500
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8618238

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate (CID 8617925) is [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate is Cc1nc(-c2ccccc2)c(C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)s1.
What is the InChIKey of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is SRVDZIFLNSETGZ-LJQANCHMSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-12(2)19(4,11-20)22-15(23)10-25-18(24)17-16(21-13(3)26-17)14-8-6-5-7-9-14/h5-9,12H,10H2,1-4H3,(H,22,23)/t19-/m1/s1.
What are the key properties of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate?
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 371.46 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 8617925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).