[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate

C21H18F2N2O3S — CID 8618238

IUPAC[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccccc2)c(C(=O)OCC(=O)N[C@@H](C)c2ccc(F)cc2F)s1
InChIInChI=1S/C21H18F2N2O3S/c1-12(16-9-8-15(22)10-17(16)23)24-18(26)11-28-21(27)20-19(25-13(2)29-20)14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3,(H,24,26)/t12-/m0/s1
InChIKeyDNGCASUXCHKISP-LBPRGKRZSA-N
MW416.45 g/mol
LogP4.43
Rot. Bonds6

About [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate

[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 8618238) has the molecular formula C21H18F2N2O3S and a molecular weight of 416.45 g/mol. Its IUPAC name is [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
PubChem CID8618238
Molecular FormulaC21H18F2N2O3S
Molecular Weight416.45 g/mol
Exact Mass416.10
IUPAC Name[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccccc2)c(C(=O)OCC(=O)N[C@@H](C)c2ccc(F)cc2F)s1
InChIInChI=1S/C21H18F2N2O3S/c1-12(16-9-8-15(22)10-17(16)23)24-18(26)11-28-21(27)20-19(25-13(2)29-20)14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3,(H,24,26)/t12-/m0/s1
InChIKeyDNGCASUXCHKISP-LBPRGKRZSA-N
XLogP4.43
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] benzoate
CID 7514907
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8617753
[2-(2-fluoroanilino)-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8617683
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 7484632
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 8536600
[2-oxo-2-(propylamino)ethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8617909
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783737
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-hydroxybenzoate
CID 7477760
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2,3-dimethylbenzoate
CID 7968245
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-phenoxyacetamide
CID 8782142
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-chlorobenzoate
CID 7484100
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8617925

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate (CID 8618238) is [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate is Cc1nc(-c2ccccc2)c(C(=O)OCC(=O)N[C@@H](C)c2ccc(F)cc2F)s1.
What is the InChIKey of [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is DNGCASUXCHKISP-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H18F2N2O3S/c1-12(16-9-8-15(22)10-17(16)23)24-18(26)11-28-21(27)20-19(25-13(2)29-20)14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3,(H,24,26)/t12-/m0/s1.
What are the key properties of [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate?
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 416.45 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 8618238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).