ethyl 3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxylate

C13H24N2O3S — CID 71801879

IUPACethyl 3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxylate
SMILESCCOC(=O)N1CCCSCC1CN1CCOCC1
InChIInChI=1S/C13H24N2O3S/c1-2-18-13(16)15-4-3-9-19-11-12(15)10-14-5-7-17-8-6-14/h12H,2-11H2,1H3
InChIKeyAEPXXMYGRBFPEY-UHFFFAOYSA-N
MW288.41 g/mol
LogP1.28
Rot. Bonds3

About ethyl 3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxylate

ethyl 3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxylate (PubChem CID 71801879) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is ethyl 3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxylate
PubChem CID71801879
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Nameethyl 3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxylate
SMILESCCOC(=O)N1CCCSCC1CN1CCOCC1
InChIInChI=1S/C13H24N2O3S/c1-2-18-13(16)15-4-3-9-19-11-12(15)10-14-5-7-17-8-6-14/h12H,2-11H2,1H3
InChIKeyAEPXXMYGRBFPEY-UHFFFAOYSA-N
XLogP1.28
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxylate?
The IUPAC name of ethyl 3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxylate (CID 71801879) is ethyl 3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxylate.
What is the SMILES notation for ethyl 3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxylate?
The canonical SMILES for ethyl 3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxylate is CCOC(=O)N1CCCSCC1CN1CCOCC1.
What is the InChIKey of ethyl 3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxylate?
The InChIKey is AEPXXMYGRBFPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-2-18-13(16)15-4-3-9-19-11-12(15)10-14-5-7-17-8-6-14/h12H,2-11H2,1H3.
What are the key properties of ethyl 3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxylate?
ethyl 3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxylate has a molecular weight of 288.41 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxylate is sourced from PubChem (CID 71801879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).