3-[3-(azepan-1-yl)-3-oxopropyl]-1,3-thiazolidin-2-one

C12H20N2O2S — CID 60681944

IUPAC3-[3-(azepan-1-yl)-3-oxopropyl]-1,3-thiazolidin-2-one
SMILESO=C(CCN1CCSC1=O)N1CCCCCC1
InChIInChI=1S/C12H20N2O2S/c15-11(13-6-3-1-2-4-7-13)5-8-14-9-10-17-12(14)16/h1-10H2
InChIKeyLZCCJESQXAICNG-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.95
Rot. Bonds3

About 3-[3-(azepan-1-yl)-3-oxopropyl]-1,3-thiazolidin-2-one

3-[3-(azepan-1-yl)-3-oxopropyl]-1,3-thiazolidin-2-one (PubChem CID 60681944) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 3-[3-(azepan-1-yl)-3-oxopropyl]-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name3-[3-(azepan-1-yl)-3-oxopropyl]-1,3-thiazolidin-2-one
PubChem CID60681944
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name3-[3-(azepan-1-yl)-3-oxopropyl]-1,3-thiazolidin-2-one
SMILESO=C(CCN1CCSC1=O)N1CCCCCC1
InChIInChI=1S/C12H20N2O2S/c15-11(13-6-3-1-2-4-7-13)5-8-14-9-10-17-12(14)16/h1-10H2
InChIKeyLZCCJESQXAICNG-UHFFFAOYSA-N
XLogP1.95
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(azepan-1-yl)-3-oxopropyl]-1,3-thiazolidin-2-one?
The IUPAC name of 3-[3-(azepan-1-yl)-3-oxopropyl]-1,3-thiazolidin-2-one (CID 60681944) is 3-[3-(azepan-1-yl)-3-oxopropyl]-1,3-thiazolidin-2-one.
What is the SMILES notation for 3-[3-(azepan-1-yl)-3-oxopropyl]-1,3-thiazolidin-2-one?
The canonical SMILES for 3-[3-(azepan-1-yl)-3-oxopropyl]-1,3-thiazolidin-2-one is O=C(CCN1CCSC1=O)N1CCCCCC1.
What is the InChIKey of 3-[3-(azepan-1-yl)-3-oxopropyl]-1,3-thiazolidin-2-one?
The InChIKey is LZCCJESQXAICNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c15-11(13-6-3-1-2-4-7-13)5-8-14-9-10-17-12(14)16/h1-10H2.
What are the key properties of 3-[3-(azepan-1-yl)-3-oxopropyl]-1,3-thiazolidin-2-one?
3-[3-(azepan-1-yl)-3-oxopropyl]-1,3-thiazolidin-2-one has a molecular weight of 256.37 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(azepan-1-yl)-3-oxopropyl]-1,3-thiazolidin-2-one is sourced from PubChem (CID 60681944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).