ethyl 2-[2-(4-methylpentylamino)-1,3-thiazol-4-yl]acetate

C13H22N2O2S — CID 80576900

IUPACethyl 2-[2-(4-methylpentylamino)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NCCCC(C)C)n1
InChIInChI=1S/C13H22N2O2S/c1-4-17-12(16)8-11-9-18-13(15-11)14-7-5-6-10(2)3/h9-10H,4-8H2,1-3H3,(H,14,15)
InChIKeyGRSQAUDNLBLWGI-UHFFFAOYSA-N
MW270.40 g/mol
LogP3.10
Rot. Bonds8

About ethyl 2-[2-(4-methylpentylamino)-1,3-thiazol-4-yl]acetate

ethyl 2-[2-(4-methylpentylamino)-1,3-thiazol-4-yl]acetate (PubChem CID 80576900) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is ethyl 2-[2-(4-methylpentylamino)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(4-methylpentylamino)-1,3-thiazol-4-yl]acetate
PubChem CID80576900
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Nameethyl 2-[2-(4-methylpentylamino)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NCCCC(C)C)n1
InChIInChI=1S/C13H22N2O2S/c1-4-17-12(16)8-11-9-18-13(15-11)14-7-5-6-10(2)3/h9-10H,4-8H2,1-3H3,(H,14,15)
InChIKeyGRSQAUDNLBLWGI-UHFFFAOYSA-N
XLogP3.10
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 53.10
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-(butylamino)-1,3-thiazol-4-yl]acetate
CID 78907475
ethyl 3-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]propanoate
CID 80575297
ethyl 2-[2-(3-methylsulfanylpropylamino)-1,3-thiazol-4-yl]acetate
CID 80576085
ethyl 2-[2-(3-propoxypropylamino)-1,3-thiazol-4-yl]acetate
CID 82947003
ethyl 2-[2-(3-ethylsulfanylpropylamino)-1,3-thiazol-4-yl]acetate
CID 114248792
ethyl 2-[2-[2-(dimethylamino)ethylamino]-1,3-thiazol-4-yl]acetate
CID 78912318
ethyl 2-[2-[(2-methoxy-2-oxoethyl)amino]-1,3-thiazol-4-yl]acetate
CID 80575326
ethyl 2-[2-(4-methylpentan-2-ylamino)-1,3-thiazol-4-yl]acetate
CID 80574798
[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-methylpentanoate
CID 7848130
ethyl 2-[2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-1,3-thiazol-4-yl]acetate
CID 106424088
ethyl 2-[2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazol-4-yl]acetate
CID 114188389
ethyl 2-(2-acetamido-1,3-thiazol-4-yl)acetate
CID 3477732

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-methylpentylamino)-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-(4-methylpentylamino)-1,3-thiazol-4-yl]acetate (CID 80576900) is ethyl 2-[2-(4-methylpentylamino)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(4-methylpentylamino)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-(4-methylpentylamino)-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NCCCC(C)C)n1.
What is the InChIKey of ethyl 2-[2-(4-methylpentylamino)-1,3-thiazol-4-yl]acetate?
The InChIKey is GRSQAUDNLBLWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-4-17-12(16)8-11-9-18-13(15-11)14-7-5-6-10(2)3/h9-10H,4-8H2,1-3H3,(H,14,15).
What are the key properties of ethyl 2-[2-(4-methylpentylamino)-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-(4-methylpentylamino)-1,3-thiazol-4-yl]acetate has a molecular weight of 270.40 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-methylpentylamino)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 80576900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).