ethyl 4-oxo-4-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]butanoate

C17H30N2O3S — CID 90568772

IUPACethyl 4-oxo-4-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]butanoate
SMILESCCOC(=O)CCC(=O)N1CCCSCC1CN1CCCCC1
InChIInChI=1S/C17H30N2O3S/c1-2-22-17(21)8-7-16(20)19-11-6-12-23-14-15(19)13-18-9-4-3-5-10-18/h15H,2-14H2,1H3
InChIKeyASLGDWYVQYJBGN-UHFFFAOYSA-N
MW342.51 g/mol
LogP2.15
Rot. Bonds6

About ethyl 4-oxo-4-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]butanoate

ethyl 4-oxo-4-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]butanoate (PubChem CID 90568772) has the molecular formula C17H30N2O3S and a molecular weight of 342.51 g/mol. Its IUPAC name is ethyl 4-oxo-4-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-oxo-4-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]butanoate
PubChem CID90568772
Molecular FormulaC17H30N2O3S
Molecular Weight342.51 g/mol
Exact Mass342.20
IUPAC Nameethyl 4-oxo-4-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]butanoate
SMILESCCOC(=O)CCC(=O)N1CCCSCC1CN1CCCCC1
InChIInChI=1S/C17H30N2O3S/c1-2-22-17(21)8-7-16(20)19-11-6-12-23-14-15(19)13-18-9-4-3-5-10-18/h15H,2-14H2,1H3
InChIKeyASLGDWYVQYJBGN-UHFFFAOYSA-N
XLogP2.15
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]butanoate?
The IUPAC name of ethyl 4-oxo-4-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]butanoate (CID 90568772) is ethyl 4-oxo-4-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]butanoate.
What is the SMILES notation for ethyl 4-oxo-4-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]butanoate?
The canonical SMILES for ethyl 4-oxo-4-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]butanoate is CCOC(=O)CCC(=O)N1CCCSCC1CN1CCCCC1.
What is the InChIKey of ethyl 4-oxo-4-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]butanoate?
The InChIKey is ASLGDWYVQYJBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O3S/c1-2-22-17(21)8-7-16(20)19-11-6-12-23-14-15(19)13-18-9-4-3-5-10-18/h15H,2-14H2,1H3.
What are the key properties of ethyl 4-oxo-4-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]butanoate?
ethyl 4-oxo-4-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]butanoate has a molecular weight of 342.51 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]butanoate is sourced from PubChem (CID 90568772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).