ethyl 2-[(4-fluorophenyl)methyl-[2-(1,2,4-triazol-1-yl)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C19H20FN5O3S — CID 112816272

IUPACethyl 2-[(4-fluorophenyl)methyl-[2-(1,2,4-triazol-1-yl)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N(Cc2ccc(F)cc2)C(=O)C(C)n2cncn2)nc1C
InChIInChI=1S/C19H20FN5O3S/c1-4-28-18(27)16-12(2)23-19(29-16)24(9-14-5-7-15(20)8-6-14)17(26)13(3)25-11-21-10-22-25/h5-8,10-11,13H,4,9H2,1-3H3
InChIKeyFPIFSBGXJOEAEA-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.15
Rot. Bonds7

About ethyl 2-[(4-fluorophenyl)methyl-[2-(1,2,4-triazol-1-yl)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[(4-fluorophenyl)methyl-[2-(1,2,4-triazol-1-yl)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 112816272) has the molecular formula C19H20FN5O3S and a molecular weight of 417.47 g/mol. Its IUPAC name is ethyl 2-[(4-fluorophenyl)methyl-[2-(1,2,4-triazol-1-yl)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-fluorophenyl)methyl-[2-(1,2,4-triazol-1-yl)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID112816272
Molecular FormulaC19H20FN5O3S
Molecular Weight417.47 g/mol
Exact Mass417.13
IUPAC Nameethyl 2-[(4-fluorophenyl)methyl-[2-(1,2,4-triazol-1-yl)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N(Cc2ccc(F)cc2)C(=O)C(C)n2cncn2)nc1C
InChIInChI=1S/C19H20FN5O3S/c1-4-28-18(27)16-12(2)23-19(29-16)24(9-14-5-7-15(20)8-6-14)17(26)13(3)25-11-21-10-22-25/h5-8,10-11,13H,4,9H2,1-3H3
InChIKeyFPIFSBGXJOEAEA-UHFFFAOYSA-N
XLogP3.15
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[(4-fluorophenyl)methyl-[2-(1,2,4-triazol-1-yl)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

ethyl 2-[(4-fluorophenyl)methyl-(5-methylfuran-2-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55372621
ethyl 2-[(4-fluorophenyl)methyl-[4-(methoxymethyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55372577
ethyl 2-[(4-fluorophenyl)methyl-[2-[4-(tetrazol-1-yl)phenyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55633659
ethyl 2-[(4-fluorophenyl)methyl-(3-methyl-1,2-oxazole-5-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55389451
ethyl 2-[[2-[(E)-but-2-enoyl]oxyacetyl]-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 9080687
ethyl 2-[(4-fluorophenyl)methyl-[4-(methylsulfonylmethyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55372579
ethyl 2-[(3-cyanobenzoyl)-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 18287382
ethyl 2-[(4-fluorophenyl)methyl-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55508172
ethyl 2-[benzyl(2-phenylsulfanylpropanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55478595
ethyl 2-[[2-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55372622
ethyl 2-[benzyl-[2-(trifluoromethylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55668327
ethyl 2-[benzyl-[2-(2-fluorobenzoyl)oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 2511357

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-fluorophenyl)methyl-[2-(1,2,4-triazol-1-yl)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(4-fluorophenyl)methyl-[2-(1,2,4-triazol-1-yl)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 112816272) is ethyl 2-[(4-fluorophenyl)methyl-[2-(1,2,4-triazol-1-yl)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(4-fluorophenyl)methyl-[2-(1,2,4-triazol-1-yl)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(4-fluorophenyl)methyl-[2-(1,2,4-triazol-1-yl)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N(Cc2ccc(F)cc2)C(=O)C(C)n2cncn2)nc1C.
What is the InChIKey of ethyl 2-[(4-fluorophenyl)methyl-[2-(1,2,4-triazol-1-yl)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is FPIFSBGXJOEAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O3S/c1-4-28-18(27)16-12(2)23-19(29-16)24(9-14-5-7-15(20)8-6-14)17(26)13(3)25-11-21-10-22-25/h5-8,10-11,13H,4,9H2,1-3H3.
What are the key properties of ethyl 2-[(4-fluorophenyl)methyl-[2-(1,2,4-triazol-1-yl)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[(4-fluorophenyl)methyl-[2-(1,2,4-triazol-1-yl)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 417.47 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-fluorophenyl)methyl-[2-(1,2,4-triazol-1-yl)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 112816272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).