ethyl 2-[[dodecanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate

C23H40N2O4S — CID 3260168

IUPACethyl 2-[[dodecanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCCCCCCCCCCC(=O)N(CCCOC)Cc1nc(C(=O)OCC)cs1
InChIInChI=1S/C23H40N2O4S/c1-4-6-7-8-9-10-11-12-13-15-22(26)25(16-14-17-28-3)18-21-24-20(19-30-21)23(27)29-5-2/h19H,4-18H2,1-3H3
InChIKeyCAURKBWHDHRRGH-UHFFFAOYSA-N
MW440.65 g/mol
LogP5.61
Rot. Bonds18

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

ethyl 2-[[dodecanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 3260168) has the molecular formula C23H40N2O4S and a molecular weight of 440.65 g/mol. Its IUPAC name is ethyl 2-[[dodecanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[dodecanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID3260168
Molecular FormulaC23H40N2O4S
Molecular Weight440.65 g/mol
Exact Mass440.27
IUPAC Nameethyl 2-[[dodecanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCCCCCCCCCCC(=O)N(CCCOC)Cc1nc(C(=O)OCC)cs1
InChIInChI=1S/C23H40N2O4S/c1-4-6-7-8-9-10-11-12-13-15-22(26)25(16-14-17-28-3)18-21-24-20(19-30-21)23(27)29-5-2/h19H,4-18H2,1-3H3
InChIKeyCAURKBWHDHRRGH-UHFFFAOYSA-N
XLogP5.61
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.65
LogP ≤ 55.61
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-[[2-methoxyethyl(pentanoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3892868
ethyl 2-[[pentanoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4046242
ethyl 2-[[2,2-dimethylpropanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3881091
methyl 2-[[hexanoyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 5133058
methyl 2-[[(4-ethoxy-4-oxobutanoyl)-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 5022880
ethyl 2-[[(4-ethoxy-4-oxobutanoyl)-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3876939
methyl 2-[[hexanoyl(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3888215
ethyl 2-[[(4-hexylbenzoyl)-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42663835
ethyl 2-[[octanoyl(propan-2-yl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3525760
ethyl 2-[[2-methoxyethyl(methyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 67269937
ethyl 2-[[3-methoxypropyl(3-phenylprop-2-enoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4031738
N-butyl-2-[[butyl(decanoyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 5023262

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[dodecanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[dodecanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate (CID 3260168) is ethyl 2-[[dodecanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[dodecanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[dodecanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate is CCCCCCCCCCCC(=O)N(CCCOC)Cc1nc(C(=O)OCC)cs1.
What is the InChIKey of ethyl 2-[[dodecanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is CAURKBWHDHRRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N2O4S/c1-4-6-7-8-9-10-11-12-13-15-22(26)25(16-14-17-28-3)18-21-24-20(19-30-21)23(27)29-5-2/h19H,4-18H2,1-3H3.
What are the key properties of ethyl 2-[[dodecanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[[dodecanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 440.65 g/mol, XLogP of 5.61, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[dodecanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 3260168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).