ethyl 4-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-4-oxobutanoate

C14H26N2O3S — CID 90568082

IUPACethyl 4-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCCSCC1CN(C)C
InChIInChI=1S/C14H26N2O3S/c1-4-19-14(18)7-6-13(17)16-8-5-9-20-11-12(16)10-15(2)3/h12H,4-11H2,1-3H3
InChIKeyMUWRYHZXKWMYKE-UHFFFAOYSA-N
MW302.44 g/mol
LogP1.23
Rot. Bonds6

About ethyl 4-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-4-oxobutanoate

ethyl 4-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-4-oxobutanoate (PubChem CID 90568082) has the molecular formula C14H26N2O3S and a molecular weight of 302.44 g/mol. Its IUPAC name is ethyl 4-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-4-oxobutanoate
PubChem CID90568082
Molecular FormulaC14H26N2O3S
Molecular Weight302.44 g/mol
Exact Mass302.17
IUPAC Nameethyl 4-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCCSCC1CN(C)C
InChIInChI=1S/C14H26N2O3S/c1-4-19-14(18)7-6-13(17)16-8-5-9-20-11-12(16)10-15(2)3/h12H,4-11H2,1-3H3
InChIKeyMUWRYHZXKWMYKE-UHFFFAOYSA-N
XLogP1.23
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-4-oxobutanoate (CID 90568082) is ethyl 4-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)N1CCCSCC1CN(C)C.
What is the InChIKey of ethyl 4-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-4-oxobutanoate?
The InChIKey is MUWRYHZXKWMYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3S/c1-4-19-14(18)7-6-13(17)16-8-5-9-20-11-12(16)10-15(2)3/h12H,4-11H2,1-3H3.
What are the key properties of ethyl 4-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-4-oxobutanoate?
ethyl 4-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-4-oxobutanoate has a molecular weight of 302.44 g/mol, XLogP of 1.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-4-oxobutanoate is sourced from PubChem (CID 90568082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).