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

C20H26N2O4S — CID 4685995

IUPACethyl 2-[[pentyl-(2-phenoxyacetyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCCCCN(Cc1nc(C(=O)OCC)cs1)C(=O)COc1ccccc1
InChIInChI=1S/C20H26N2O4S/c1-3-5-9-12-22(19(23)14-26-16-10-7-6-8-11-16)13-18-21-17(15-27-18)20(24)25-4-2/h6-8,10-11,15H,3-5,9,12-14H2,1-2H3
InChIKeyUEKHQYATJGVWHD-UHFFFAOYSA-N
MW390.51 g/mol
LogP3.92
Rot. Bonds11

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

ethyl 2-[[pentyl-(2-phenoxyacetyl)amino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 4685995) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is ethyl 2-[[pentyl-(2-phenoxyacetyl)amino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[pentyl-(2-phenoxyacetyl)amino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID4685995
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Nameethyl 2-[[pentyl-(2-phenoxyacetyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCCCCN(Cc1nc(C(=O)OCC)cs1)C(=O)COc1ccccc1
InChIInChI=1S/C20H26N2O4S/c1-3-5-9-12-22(19(23)14-26-16-10-7-6-8-11-16)13-18-21-17(15-27-18)20(24)25-4-2/h6-8,10-11,15H,3-5,9,12-14H2,1-2H3
InChIKeyUEKHQYATJGVWHD-UHFFFAOYSA-N
XLogP3.92
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[pentanoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4046242
ethyl 2-[[(2-chlorobenzoyl)-pentylamino]methyl]-1,3-thiazole-4-carboxylate
CID 42768165
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
ethyl 2-[[dodecanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3260168
ethyl 2-[[(2-methoxyphenyl)carbamoyl-pentylamino]methyl]-1,3-thiazole-4-carboxylate
CID 4001186
ethyl 2-[[pentyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 3897626
ethyl 2-[[cyclohexanecarbonyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42768170
ethyl 2-[[2-methoxyethyl(pentanoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3892868
ethyl 2-[[naphthalene-2-carbonyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 7350511
ethyl 2-[[(2-methoxyacetyl)-(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4254121
N,N-dibutyl-2-phenoxyacetamide
CID 4074500

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[pentyl-(2-phenoxyacetyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[pentyl-(2-phenoxyacetyl)amino]methyl]-1,3-thiazole-4-carboxylate (CID 4685995) is ethyl 2-[[pentyl-(2-phenoxyacetyl)amino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[pentyl-(2-phenoxyacetyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[pentyl-(2-phenoxyacetyl)amino]methyl]-1,3-thiazole-4-carboxylate is CCCCCN(Cc1nc(C(=O)OCC)cs1)C(=O)COc1ccccc1.
What is the InChIKey of ethyl 2-[[pentyl-(2-phenoxyacetyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is UEKHQYATJGVWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-3-5-9-12-22(19(23)14-26-16-10-7-6-8-11-16)13-18-21-17(15-27-18)20(24)25-4-2/h6-8,10-11,15H,3-5,9,12-14H2,1-2H3.
What are the key properties of ethyl 2-[[pentyl-(2-phenoxyacetyl)amino]methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[[pentyl-(2-phenoxyacetyl)amino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 390.51 g/mol, XLogP of 3.92, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[pentyl-(2-phenoxyacetyl)amino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 4685995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).