ethyl 5-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylate

C13H22N2O3S — CID 106015850

IUPACethyl 5-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1ncsc1NCCCCOC(C)C
InChIInChI=1S/C13H22N2O3S/c1-4-17-13(16)11-12(19-9-15-11)14-7-5-6-8-18-10(2)3/h9-10,14H,4-8H2,1-3H3
InChIKeyDECDYJLMYNWCKP-UHFFFAOYSA-N
MW286.40 g/mol
LogP2.94
Rot. Bonds9

About ethyl 5-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylate

ethyl 5-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylate (PubChem CID 106015850) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is ethyl 5-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylate
PubChem CID106015850
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Nameethyl 5-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1ncsc1NCCCCOC(C)C
InChIInChI=1S/C13H22N2O3S/c1-4-17-13(16)11-12(19-9-15-11)14-7-5-6-8-18-10(2)3/h9-10,14H,4-8H2,1-3H3
InChIKeyDECDYJLMYNWCKP-UHFFFAOYSA-N
XLogP2.94
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 52.94
H-Bond Donors ≤ 51
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-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylate
CID 114136482
ethyl 5-(3,3-dimethylbutan-2-ylamino)-1,3-thiazole-4-carboxylate
CID 113458065
ethyl 5-(2,2-dimethylbutylamino)-1,3-thiazole-4-carboxylate
CID 103465035
ethyl 3-bromo-6-(3-propan-2-yloxypropylamino)pyridine-2-carboxylate
CID 126820971
ethyl 5-(2-cyclobutylethylamino)-1,3-thiazole-4-carboxylate
CID 113479412
ethyl 5-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-1,3-thiazole-4-carboxylate
CID 106279442
ethyl 5-[2-(1H-imidazol-5-yl)ethylamino]-1,3-thiazole-4-carboxylate
CID 65232051
ethyl 5-(2-prop-2-ynylsulfanylethylamino)-1,3-thiazole-4-carboxylate
CID 114188234
ethyl 5-[2-(1-methylpiperidin-4-yl)ethylamino]-1,3-thiazole-4-carboxylate
CID 114516767
methyl 2-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylate
CID 106006432
ethyl 5-[[(1S)-1-phenylethyl]amino]-1,3-thiazole-4-carboxylate
CID 129370103
5-(5-methylhexylamino)-1,3-thiazole-4-carboxylic acid
CID 115327010

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylate (CID 106015850) is ethyl 5-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylate is CCOC(=O)c1ncsc1NCCCCOC(C)C.
What is the InChIKey of ethyl 5-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is DECDYJLMYNWCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-4-17-13(16)11-12(19-9-15-11)14-7-5-6-8-18-10(2)3/h9-10,14H,4-8H2,1-3H3.
What are the key properties of ethyl 5-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylate?
ethyl 5-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 286.40 g/mol, XLogP of 2.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 106015850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).