[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2,4-diphenyl-1,3-thiazole-5-carboxylate

C23H21N3O3S — CID 8625789

IUPAC[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2,4-diphenyl-1,3-thiazole-5-carboxylate
SMILESC[C@H](OC(=O)c1sc(-c2ccccc2)nc1-c1ccccc1)C(=O)N(C)CCC#N
InChIInChI=1S/C23H21N3O3S/c1-16(22(27)26(2)15-9-14-24)29-23(28)20-19(17-10-5-3-6-11-17)25-21(30-20)18-12-7-4-8-13-18/h3-8,10-13,16H,9,15H2,1-2H3/t16-/m0/s1
InChIKeySMNYUOPNEVGYDB-INIZCTEOSA-N
MW419.51 g/mol
LogP4.39
Rot. Bonds7

About [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2,4-diphenyl-1,3-thiazole-5-carboxylate

[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2,4-diphenyl-1,3-thiazole-5-carboxylate (PubChem CID 8625789) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2,4-diphenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2,4-diphenyl-1,3-thiazole-5-carboxylate
PubChem CID8625789
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2,4-diphenyl-1,3-thiazole-5-carboxylate
SMILESC[C@H](OC(=O)c1sc(-c2ccccc2)nc1-c1ccccc1)C(=O)N(C)CCC#N
InChIInChI=1S/C23H21N3O3S/c1-16(22(27)26(2)15-9-14-24)29-23(28)20-19(17-10-5-3-6-11-17)25-21(30-20)18-12-7-4-8-13-18/h3-8,10-13,16H,9,15H2,1-2H3/t16-/m0/s1
InChIKeySMNYUOPNEVGYDB-INIZCTEOSA-N
XLogP4.39
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2,4-diphenyl-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8959941
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2,4-diphenyl-1,3-thiazole-5-carboxylate
CID 8625760
[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 7721172
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 8998584
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 9307971
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 8739199
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 9384874
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)quinoline-4-carboxylate
CID 135777679
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
CID 46660459
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-(2-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 8985144
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 5-(2-chlorophenyl)furan-2-carboxylate
CID 8951363
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 8937107

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2,4-diphenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2,4-diphenyl-1,3-thiazole-5-carboxylate (CID 8625789) is [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2,4-diphenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2,4-diphenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2,4-diphenyl-1,3-thiazole-5-carboxylate is C[C@H](OC(=O)c1sc(-c2ccccc2)nc1-c1ccccc1)C(=O)N(C)CCC#N.
What is the InChIKey of [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2,4-diphenyl-1,3-thiazole-5-carboxylate?
The InChIKey is SMNYUOPNEVGYDB-INIZCTEOSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-16(22(27)26(2)15-9-14-24)29-23(28)20-19(17-10-5-3-6-11-17)25-21(30-20)18-12-7-4-8-13-18/h3-8,10-13,16H,9,15H2,1-2H3/t16-/m0/s1.
What are the key properties of [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2,4-diphenyl-1,3-thiazole-5-carboxylate?
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2,4-diphenyl-1,3-thiazole-5-carboxylate has a molecular weight of 419.51 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2,4-diphenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 8625789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).