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

C17H28N2O3S — CID 4046242

IUPACethyl 2-[[pentanoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCCCCN(Cc1nc(C(=O)OCC)cs1)C(=O)CCCC
InChIInChI=1S/C17H28N2O3S/c1-4-7-9-11-19(16(20)10-8-5-2)12-15-18-14(13-23-15)17(21)22-6-3/h13H,4-12H2,1-3H3
InChIKeyHMSWQCZEIFTALC-UHFFFAOYSA-N
MW340.49 g/mol
LogP4.03
Rot. Bonds11

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

ethyl 2-[[pentanoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 4046242) has the molecular formula C17H28N2O3S and a molecular weight of 340.49 g/mol. Its IUPAC name is ethyl 2-[[pentanoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[pentanoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID4046242
Molecular FormulaC17H28N2O3S
Molecular Weight340.49 g/mol
Exact Mass340.18
IUPAC Nameethyl 2-[[pentanoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCCCCN(Cc1nc(C(=O)OCC)cs1)C(=O)CCCC
InChIInChI=1S/C17H28N2O3S/c1-4-7-9-11-19(16(20)10-8-5-2)12-15-18-14(13-23-15)17(21)22-6-3/h13H,4-12H2,1-3H3
InChIKeyHMSWQCZEIFTALC-UHFFFAOYSA-N
XLogP4.03
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 54.03
H-Bond Donors ≤ 50
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-methoxyethyl(pentanoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3892868
ethyl 2-[[dodecanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3260168
methyl 2-[[hexanoyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 5133058
ethyl 2-[[pentyl-(2-phenoxyacetyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4685995
methyl 2-[[hexanoyl(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3888215
ethyl 2-[[(4-bromobenzoyl)-pentylamino]methyl]-1,3-thiazole-4-carboxylate
CID 3300483
ethyl 2-[[cyclohexanecarbonyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42768170
ethyl 2-[[(2-chlorobenzoyl)-pentylamino]methyl]-1,3-thiazole-4-carboxylate
CID 42768165
ethyl 2-[[(3-bromobenzoyl)-pentylamino]methyl]-1,3-thiazole-4-carboxylate
CID 4539285
ethyl 2-[[octanoyl(propan-2-yl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3525760
ethyl 2-[[(4-ethoxy-4-oxobutanoyl)-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3876939
methyl 2-[[(4-ethoxy-4-oxobutanoyl)-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 5022880

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[pentanoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[pentanoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate (CID 4046242) is ethyl 2-[[pentanoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[pentanoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[pentanoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate is CCCCCN(Cc1nc(C(=O)OCC)cs1)C(=O)CCCC.
What is the InChIKey of ethyl 2-[[pentanoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is HMSWQCZEIFTALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3S/c1-4-7-9-11-19(16(20)10-8-5-2)12-15-18-14(13-23-15)17(21)22-6-3/h13H,4-12H2,1-3H3.
What are the key properties of ethyl 2-[[pentanoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[[pentanoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 340.49 g/mol, XLogP of 4.03, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[pentanoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 4046242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).