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

C16H26N2O4S — CID 3881091

IUPACethyl 2-[[2,2-dimethylpropanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CN(CCCOC)C(=O)C(C)(C)C)n1
InChIInChI=1S/C16H26N2O4S/c1-6-22-14(19)12-11-23-13(17-12)10-18(8-7-9-21-5)15(20)16(2,3)4/h11H,6-10H2,1-5H3
InChIKeyGATCGCVTNKMENV-UHFFFAOYSA-N
MW342.46 g/mol
LogP2.73
Rot. Bonds8

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

ethyl 2-[[2,2-dimethylpropanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 3881091) has the molecular formula C16H26N2O4S and a molecular weight of 342.46 g/mol. Its IUPAC name is ethyl 2-[[2,2-dimethylpropanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2,2-dimethylpropanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID3881091
Molecular FormulaC16H26N2O4S
Molecular Weight342.46 g/mol
Exact Mass342.16
IUPAC Nameethyl 2-[[2,2-dimethylpropanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CN(CCCOC)C(=O)C(C)(C)C)n1
InChIInChI=1S/C16H26N2O4S/c1-6-22-14(19)12-11-23-13(17-12)10-18(8-7-9-21-5)15(20)16(2,3)4/h11H,6-10H2,1-5H3
InChIKeyGATCGCVTNKMENV-UHFFFAOYSA-N
XLogP2.73
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 52.73
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-[[dodecanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3260168
methyl 2-[[3,3-dimethylbutanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4206888
ethyl 2-[[2-methoxyethyl(pentanoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3892868
methyl 2-[[(4-ethoxy-4-oxobutanoyl)-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 5022880
methyl 2-[[(2-ethoxy-2-oxoethyl)carbamoyl-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4687143
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
ethyl 2-[[(4-ethoxy-4-oxobutanoyl)-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3876939
ethyl 2-[[pentanoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4046242
ethyl 2-[[3-methoxypropyl-(2-phenylcyclopropanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3885292
ethyl 2-[[(4-cyanophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42767631
ethyl 2-[[(2-methoxyacetyl)-(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4254121

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2,2-dimethylpropanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[2,2-dimethylpropanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate (CID 3881091) is ethyl 2-[[2,2-dimethylpropanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[2,2-dimethylpropanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[2,2-dimethylpropanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(CN(CCCOC)C(=O)C(C)(C)C)n1.
What is the InChIKey of ethyl 2-[[2,2-dimethylpropanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is GATCGCVTNKMENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4S/c1-6-22-14(19)12-11-23-13(17-12)10-18(8-7-9-21-5)15(20)16(2,3)4/h11H,6-10H2,1-5H3.
What are the key properties of ethyl 2-[[2,2-dimethylpropanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[[2,2-dimethylpropanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 342.46 g/mol, XLogP of 2.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2,2-dimethylpropanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 3881091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).