1-[3-(morpholine-4-carbonyl)-5-oxothiomorpholin-4-yl]-2-morpholin-4-ylethane-1,2-dione

C15H21N3O6S — CID 46182493

IUPAC1-[3-(morpholine-4-carbonyl)-5-oxothiomorpholin-4-yl]-2-morpholin-4-ylethane-1,2-dione
SMILESO=C(C(=O)N1C(=O)CSCC1C(=O)N1CCOCC1)N1CCOCC1
InChIInChI=1S/C15H21N3O6S/c19-12-10-25-9-11(13(20)16-1-5-23-6-2-16)18(12)15(22)14(21)17-3-7-24-8-4-17/h11H,1-10H2
InChIKeyFMBXTONKXGEWKS-UHFFFAOYSA-N
MW371.42 g/mol
LogP-1.83
Rot. Bonds1

About 1-[3-(morpholine-4-carbonyl)-5-oxothiomorpholin-4-yl]-2-morpholin-4-ylethane-1,2-dione

1-[3-(morpholine-4-carbonyl)-5-oxothiomorpholin-4-yl]-2-morpholin-4-ylethane-1,2-dione (PubChem CID 46182493) has the molecular formula C15H21N3O6S and a molecular weight of 371.42 g/mol. Its IUPAC name is 1-[3-(morpholine-4-carbonyl)-5-oxothiomorpholin-4-yl]-2-morpholin-4-ylethane-1,2-dione.

Molecular Properties

Compound Name1-[3-(morpholine-4-carbonyl)-5-oxothiomorpholin-4-yl]-2-morpholin-4-ylethane-1,2-dione
PubChem CID46182493
Molecular FormulaC15H21N3O6S
Molecular Weight371.42 g/mol
Exact Mass371.12
IUPAC Name1-[3-(morpholine-4-carbonyl)-5-oxothiomorpholin-4-yl]-2-morpholin-4-ylethane-1,2-dione
SMILESO=C(C(=O)N1C(=O)CSCC1C(=O)N1CCOCC1)N1CCOCC1
InChIInChI=1S/C15H21N3O6S/c19-12-10-25-9-11(13(20)16-1-5-23-6-2-16)18(12)15(22)14(21)17-3-7-24-8-4-17/h11H,1-10H2
InChIKeyFMBXTONKXGEWKS-UHFFFAOYSA-N
XLogP-1.83
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 5-1.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(morpholine-4-carbonyl)-5-oxothiomorpholin-4-yl]-2-morpholin-4-ylethane-1,2-dione?
The IUPAC name of 1-[3-(morpholine-4-carbonyl)-5-oxothiomorpholin-4-yl]-2-morpholin-4-ylethane-1,2-dione (CID 46182493) is 1-[3-(morpholine-4-carbonyl)-5-oxothiomorpholin-4-yl]-2-morpholin-4-ylethane-1,2-dione.
What is the SMILES notation for 1-[3-(morpholine-4-carbonyl)-5-oxothiomorpholin-4-yl]-2-morpholin-4-ylethane-1,2-dione?
The canonical SMILES for 1-[3-(morpholine-4-carbonyl)-5-oxothiomorpholin-4-yl]-2-morpholin-4-ylethane-1,2-dione is O=C(C(=O)N1C(=O)CSCC1C(=O)N1CCOCC1)N1CCOCC1.
What is the InChIKey of 1-[3-(morpholine-4-carbonyl)-5-oxothiomorpholin-4-yl]-2-morpholin-4-ylethane-1,2-dione?
The InChIKey is FMBXTONKXGEWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O6S/c19-12-10-25-9-11(13(20)16-1-5-23-6-2-16)18(12)15(22)14(21)17-3-7-24-8-4-17/h11H,1-10H2.
What are the key properties of 1-[3-(morpholine-4-carbonyl)-5-oxothiomorpholin-4-yl]-2-morpholin-4-ylethane-1,2-dione?
1-[3-(morpholine-4-carbonyl)-5-oxothiomorpholin-4-yl]-2-morpholin-4-ylethane-1,2-dione has a molecular weight of 371.42 g/mol, XLogP of -1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(morpholine-4-carbonyl)-5-oxothiomorpholin-4-yl]-2-morpholin-4-ylethane-1,2-dione is sourced from PubChem (CID 46182493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).