3-[2-(azepan-1-yl)-2-oxoethyl]-1,3-thiazol-2-one

C11H16N2O2S — CID 115646818

IUPAC3-[2-(azepan-1-yl)-2-oxoethyl]-1,3-thiazol-2-one
SMILESO=C(Cn1ccsc1=O)N1CCCCCC1
InChIInChI=1S/C11H16N2O2S/c14-10(9-13-7-8-16-11(13)15)12-5-3-1-2-4-6-12/h7-8H,1-6,9H2
InChIKeyGNIVZQZPNFIOGM-UHFFFAOYSA-N
MW240.33 g/mol
LogP1.31
Rot. Bonds2

About 3-[2-(azepan-1-yl)-2-oxoethyl]-1,3-thiazol-2-one

3-[2-(azepan-1-yl)-2-oxoethyl]-1,3-thiazol-2-one (PubChem CID 115646818) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)-2-oxoethyl]-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-[2-(azepan-1-yl)-2-oxoethyl]-1,3-thiazol-2-one
PubChem CID115646818
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name3-[2-(azepan-1-yl)-2-oxoethyl]-1,3-thiazol-2-one
SMILESO=C(Cn1ccsc1=O)N1CCCCCC1
InChIInChI=1S/C11H16N2O2S/c14-10(9-13-7-8-16-11(13)15)12-5-3-1-2-4-6-12/h7-8H,1-6,9H2
InChIKeyGNIVZQZPNFIOGM-UHFFFAOYSA-N
XLogP1.31
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(Azepan-1-yl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one
CID 60692477
4-[2-(Azepan-1-yl)-2-oxoethyl]-1,4-thiazin-3-one
CID 84405881
3-(2-Oxo-2-piperidin-1-ylethyl)-1,3-thiazol-2-one
CID 115646826

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-1,3-thiazol-2-one?
The IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-1,3-thiazol-2-one (CID 115646818) is 3-[2-(azepan-1-yl)-2-oxoethyl]-1,3-thiazol-2-one.
What is the SMILES notation for 3-[2-(azepan-1-yl)-2-oxoethyl]-1,3-thiazol-2-one?
The canonical SMILES for 3-[2-(azepan-1-yl)-2-oxoethyl]-1,3-thiazol-2-one is O=C(Cn1ccsc1=O)N1CCCCCC1.
What is the InChIKey of 3-[2-(azepan-1-yl)-2-oxoethyl]-1,3-thiazol-2-one?
The InChIKey is GNIVZQZPNFIOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c14-10(9-13-7-8-16-11(13)15)12-5-3-1-2-4-6-12/h7-8H,1-6,9H2.
What are the key properties of 3-[2-(azepan-1-yl)-2-oxoethyl]-1,3-thiazol-2-one?
3-[2-(azepan-1-yl)-2-oxoethyl]-1,3-thiazol-2-one has a molecular weight of 240.33 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azepan-1-yl)-2-oxoethyl]-1,3-thiazol-2-one is sourced from PubChem (CID 115646818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).