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

C13H22N2O3S — CID 114136482

IUPACethyl 2-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NCCCCOC(C)C)n1
InChIInChI=1S/C13H22N2O3S/c1-4-17-12(16)11-9-19-13(15-11)14-7-5-6-8-18-10(2)3/h9-10H,4-8H2,1-3H3,(H,14,15)
InChIKeyVVPRBWQAYRYKNR-UHFFFAOYSA-N
MW286.40 g/mol
LogP2.94
Rot. Bonds9

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

ethyl 2-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylate (PubChem CID 114136482) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is ethyl 2-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylate
PubChem CID114136482
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Nameethyl 2-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NCCCCOC(C)C)n1
InChIInChI=1S/C13H22N2O3S/c1-4-17-12(16)11-9-19-13(15-11)14-7-5-6-8-18-10(2)3/h9-10H,4-8H2,1-3H3,(H,14,15)
InChIKeyVVPRBWQAYRYKNR-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

methyl 2-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylate
CID 106006432
2-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylic acid
CID 106006405
ethyl 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate
CID 78907467
ethyl 2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-thiazole-4-carboxylate
CID 106044654
ethyl 5-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylate
CID 106015850
ethyl 2-[[3-(methylamino)-3-oxopropyl]amino]-1,3-thiazole-4-carboxylate
CID 80568319
ethyl 2-[[4-(cyclopropylamino)-4-oxobutyl]amino]-1,3-thiazole-4-carboxylate
CID 80569352
ethyl 2-[(1-propan-2-ylcyclopropyl)methylamino]-1,3-thiazole-4-carboxylate
CID 114114672
ethyl 2-(2-chloropropanoylamino)-1,3-thiazole-4-carboxylate
CID 10515652
ethyl 2-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-1,3-thiazole-4-carboxylate
CID 106411484
2-(pentylamino)-1,3-thiazole-4-carboxamide
CID 69456979
ethyl 2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-1,3-thiazole-4-carboxylate
CID 80569631

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylate (CID 114136482) is ethyl 2-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NCCCCOC(C)C)n1.
What is the InChIKey of ethyl 2-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is VVPRBWQAYRYKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-4-17-12(16)11-9-19-13(15-11)14-7-5-6-8-18-10(2)3/h9-10H,4-8H2,1-3H3,(H,14,15).
What are the key properties of ethyl 2-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylate?
ethyl 2-(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 2-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 114136482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).