ethyl 2-[[cyclopropyl-[(2S)-2-phenylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate

C20H24N2O3S — CID 1196790

IUPACethyl 2-[[cyclopropyl-[(2S)-2-phenylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CN(C(=O)[C@@H](CC)c2ccccc2)C2CC2)n1
InChIInChI=1S/C20H24N2O3S/c1-3-16(14-8-6-5-7-9-14)19(23)22(15-10-11-15)12-18-21-17(13-26-18)20(24)25-4-2/h5-9,13,15-16H,3-4,10-12H2,1-2H3/t16-/m0/s1
InChIKeyIVJLWAYEAZJWON-INIZCTEOSA-N
MW372.49 g/mol
LogP4.00
Rot. Bonds8

About ethyl 2-[[cyclopropyl-[(2S)-2-phenylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate

ethyl 2-[[cyclopropyl-[(2S)-2-phenylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 1196790) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is ethyl 2-[[cyclopropyl-[(2S)-2-phenylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[cyclopropyl-[(2S)-2-phenylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID1196790
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Nameethyl 2-[[cyclopropyl-[(2S)-2-phenylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CN(C(=O)[C@@H](CC)c2ccccc2)C2CC2)n1
InChIInChI=1S/C20H24N2O3S/c1-3-16(14-8-6-5-7-9-14)19(23)22(15-10-11-15)12-18-21-17(13-26-18)20(24)25-4-2/h5-9,13,15-16H,3-4,10-12H2,1-2H3/t16-/m0/s1
InChIKeyIVJLWAYEAZJWON-INIZCTEOSA-N
XLogP4.00
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[cyclopropyl-(4-phenylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3933971
ethyl 2-[[cyclopropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 7271046
ethyl 2-[[cyclopropyl-[(2,6-dimethylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 1198331
ethyl 2-[[cyclohexyl-[(2R)-2-ethylhexanoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 7360649
methyl 2-[[2-phenylbutanoyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3997685
methyl 2-[[3-methylbutyl-[(2R)-2-phenylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 7328603
ethyl 2-[[cyclohexyl(thiophene-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 1196655
ethyl 2-[[cyclopropyl-[(3-fluorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 1198322
ethyl 2-[[cyclopropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 1198335
ethyl 2-[[(4-tert-butylbenzoyl)-cyclohexylamino]methyl]-1,3-thiazole-4-carboxylate
CID 4024013
ethyl 2-[[cyclopropyl-[(2,4-dichlorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 1198329
ethyl 2-[[cyclohexyl-(3-fluorobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 1196722

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[cyclopropyl-[(2S)-2-phenylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[cyclopropyl-[(2S)-2-phenylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate (CID 1196790) is ethyl 2-[[cyclopropyl-[(2S)-2-phenylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[cyclopropyl-[(2S)-2-phenylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[cyclopropyl-[(2S)-2-phenylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(CN(C(=O)[C@@H](CC)c2ccccc2)C2CC2)n1.
What is the InChIKey of ethyl 2-[[cyclopropyl-[(2S)-2-phenylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is IVJLWAYEAZJWON-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-3-16(14-8-6-5-7-9-14)19(23)22(15-10-11-15)12-18-21-17(13-26-18)20(24)25-4-2/h5-9,13,15-16H,3-4,10-12H2,1-2H3/t16-/m0/s1.
What are the key properties of ethyl 2-[[cyclopropyl-[(2S)-2-phenylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[[cyclopropyl-[(2S)-2-phenylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 372.49 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[cyclopropyl-[(2S)-2-phenylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 1196790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).