ethyl 4-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-4-oxobutanoate

C16H28N2O4S — CID 90569160

IUPACethyl 4-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCCSCC1CN1CCOCC1
InChIInChI=1S/C16H28N2O4S/c1-2-22-16(20)5-4-15(19)18-6-3-11-23-13-14(18)12-17-7-9-21-10-8-17/h14H,2-13H2,1H3
InChIKeyUDAZLVIDIXBWDQ-UHFFFAOYSA-N
MW344.48 g/mol
LogP1.00
Rot. Bonds6

About ethyl 4-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-4-oxobutanoate

ethyl 4-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-4-oxobutanoate (PubChem CID 90569160) has the molecular formula C16H28N2O4S and a molecular weight of 344.48 g/mol. Its IUPAC name is ethyl 4-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-4-oxobutanoate
PubChem CID90569160
Molecular FormulaC16H28N2O4S
Molecular Weight344.48 g/mol
Exact Mass344.18
IUPAC Nameethyl 4-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCCSCC1CN1CCOCC1
InChIInChI=1S/C16H28N2O4S/c1-2-22-16(20)5-4-15(19)18-6-3-11-23-13-14(18)12-17-7-9-21-10-8-17/h14H,2-13H2,1H3
InChIKeyUDAZLVIDIXBWDQ-UHFFFAOYSA-N
XLogP1.00
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-4-oxobutanoate (CID 90569160) is ethyl 4-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)N1CCCSCC1CN1CCOCC1.
What is the InChIKey of ethyl 4-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-4-oxobutanoate?
The InChIKey is UDAZLVIDIXBWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O4S/c1-2-22-16(20)5-4-15(19)18-6-3-11-23-13-14(18)12-17-7-9-21-10-8-17/h14H,2-13H2,1H3.
What are the key properties of ethyl 4-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-4-oxobutanoate?
ethyl 4-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-4-oxobutanoate has a molecular weight of 344.48 g/mol, XLogP of 1.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-4-oxobutanoate is sourced from PubChem (CID 90569160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).