ethyl 2-[[pentyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate

C20H24F3N3O3S — CID 3897626

IUPACethyl 2-[[pentyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCCCCN(Cc1nc(C(=O)OCC)cs1)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C20H24F3N3O3S/c1-3-5-8-11-26(12-17-24-16(13-30-17)18(27)29-4-2)19(28)25-15-10-7-6-9-14(15)20(21,22)23/h6-7,9-10,13H,3-5,8,11-12H2,1-2H3,(H,25,28)
InChIKeyKTPFPYBMFAMKGE-UHFFFAOYSA-N
MW443.49 g/mol
LogP5.56
Rot. Bonds9

About ethyl 2-[[pentyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate

ethyl 2-[[pentyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 3897626) has the molecular formula C20H24F3N3O3S and a molecular weight of 443.49 g/mol. Its IUPAC name is ethyl 2-[[pentyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[pentyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID3897626
Molecular FormulaC20H24F3N3O3S
Molecular Weight443.49 g/mol
Exact Mass443.15
IUPAC Nameethyl 2-[[pentyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCCCCN(Cc1nc(C(=O)OCC)cs1)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C20H24F3N3O3S/c1-3-5-8-11-26(12-17-24-16(13-30-17)18(27)29-4-2)19(28)25-15-10-7-6-9-14(15)20(21,22)23/h6-7,9-10,13H,3-5,8,11-12H2,1-2H3,(H,25,28)
InChIKeyKTPFPYBMFAMKGE-UHFFFAOYSA-N
XLogP5.56
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.49
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[(2-methoxyphenyl)carbamoyl-pentylamino]methyl]-1,3-thiazole-4-carboxylate
CID 4001186
N-butyl-2-[[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 4300335
methyl 2-[[(2-methylphenyl)carbamoyl-pentylamino]methyl]-1,3-thiazole-4-carboxylate
CID 42766922
ethyl 2-[[(2-methylphenyl)carbamoyl-propylamino]methyl]-1,3-thiazole-4-carboxylate
CID 1198268
N-propyl-2-[[propyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 42765731
ethyl 2-[[(2-chlorobenzoyl)-pentylamino]methyl]-1,3-thiazole-4-carboxylate
CID 42768165
ethyl 2-[[(2,3-dichlorophenyl)carbamoyl-propylamino]methyl]-1,3-thiazole-4-carboxylate
CID 1198257
ethyl 2-[[pentanoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4046242
ethyl 2-[[pentyl-(2-phenoxyacetyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4685995
ethyl 2-[[(4-bromobenzoyl)-pentylamino]methyl]-1,3-thiazole-4-carboxylate
CID 3300483
ethyl 2-[[(3-bromobenzoyl)-pentylamino]methyl]-1,3-thiazole-4-carboxylate
CID 4539285
methyl 2-[[(2-fluorophenyl)carbamoyl-propylamino]methyl]-1,3-thiazole-4-carboxylate
CID 3969919

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[pentyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[pentyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate (CID 3897626) is ethyl 2-[[pentyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[pentyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[pentyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate is CCCCCN(Cc1nc(C(=O)OCC)cs1)C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of ethyl 2-[[pentyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is KTPFPYBMFAMKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O3S/c1-3-5-8-11-26(12-17-24-16(13-30-17)18(27)29-4-2)19(28)25-15-10-7-6-9-14(15)20(21,22)23/h6-7,9-10,13H,3-5,8,11-12H2,1-2H3,(H,25,28).
What are the key properties of ethyl 2-[[pentyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[[pentyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 443.49 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[pentyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 3897626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).