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

C12H18N2O2S — CID 80568096

IUPACethyl 2-(azepan-1-yl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N2CCCCCC2)n1
InChIInChI=1S/C12H18N2O2S/c1-2-16-11(15)10-9-17-12(13-10)14-7-5-3-4-6-8-14/h9H,2-8H2,1H3
InChIKeyFYUJLSYRLVKZQX-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.70
Rot. Bonds3

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

ethyl 2-(azepan-1-yl)-1,3-thiazole-4-carboxylate (PubChem CID 80568096) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is ethyl 2-(azepan-1-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(azepan-1-yl)-1,3-thiazole-4-carboxylate
PubChem CID80568096
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Nameethyl 2-(azepan-1-yl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N2CCCCCC2)n1
InChIInChI=1S/C12H18N2O2S/c1-2-16-11(15)10-9-17-12(13-10)14-7-5-3-4-6-8-14/h9H,2-8H2,1H3
InChIKeyFYUJLSYRLVKZQX-UHFFFAOYSA-N
XLogP2.70
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(azepan-1-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(azepan-1-yl)-1,3-thiazole-4-carboxylate (CID 80568096) is ethyl 2-(azepan-1-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(azepan-1-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(azepan-1-yl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(N2CCCCCC2)n1.
What is the InChIKey of ethyl 2-(azepan-1-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is FYUJLSYRLVKZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-2-16-11(15)10-9-17-12(13-10)14-7-5-3-4-6-8-14/h9H,2-8H2,1H3.
What are the key properties of ethyl 2-(azepan-1-yl)-1,3-thiazole-4-carboxylate?
ethyl 2-(azepan-1-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 254.35 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(azepan-1-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 80568096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).