ethyl 2-(4-ethylazepan-1-yl)-1,3-thiazole-4-carboxylate

C14H22N2O2S — CID 80569559

IUPACethyl 2-(4-ethylazepan-1-yl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N2CCCC(CC)CC2)n1
InChIInChI=1S/C14H22N2O2S/c1-3-11-6-5-8-16(9-7-11)14-15-12(10-19-14)13(17)18-4-2/h10-11H,3-9H2,1-2H3
InChIKeySSLJPSCFNABMJA-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.34
Rot. Bonds4

About ethyl 2-(4-ethylazepan-1-yl)-1,3-thiazole-4-carboxylate

ethyl 2-(4-ethylazepan-1-yl)-1,3-thiazole-4-carboxylate (PubChem CID 80569559) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is ethyl 2-(4-ethylazepan-1-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-ethylazepan-1-yl)-1,3-thiazole-4-carboxylate
PubChem CID80569559
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Nameethyl 2-(4-ethylazepan-1-yl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N2CCCC(CC)CC2)n1
InChIInChI=1S/C14H22N2O2S/c1-3-11-6-5-8-16(9-7-11)14-15-12(10-19-14)13(17)18-4-2/h10-11H,3-9H2,1-2H3
InChIKeySSLJPSCFNABMJA-UHFFFAOYSA-N
XLogP3.34
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-ethylazepan-1-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(4-ethylazepan-1-yl)-1,3-thiazole-4-carboxylate (CID 80569559) is ethyl 2-(4-ethylazepan-1-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(4-ethylazepan-1-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(4-ethylazepan-1-yl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(N2CCCC(CC)CC2)n1.
What is the InChIKey of ethyl 2-(4-ethylazepan-1-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is SSLJPSCFNABMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-3-11-6-5-8-16(9-7-11)14-15-12(10-19-14)13(17)18-4-2/h10-11H,3-9H2,1-2H3.
What are the key properties of ethyl 2-(4-ethylazepan-1-yl)-1,3-thiazole-4-carboxylate?
ethyl 2-(4-ethylazepan-1-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 282.41 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-ethylazepan-1-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 80569559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).