1-(1,4-diazepan-1-yl)-2-(3-methylsulfonylthiomorpholin-4-yl)ethane-1,2-dione

C12H21N3O4S2 — CID 66381725

IUPAC1-(1,4-diazepan-1-yl)-2-(3-methylsulfonylthiomorpholin-4-yl)ethane-1,2-dione
SMILESCS(=O)(=O)C1CSCCN1C(=O)C(=O)N1CCCNCC1
InChIInChI=1S/C12H21N3O4S2/c1-21(18,19)10-9-20-8-7-15(10)12(17)11(16)14-5-2-3-13-4-6-14/h10,13H,2-9H2,1H3
InChIKeyOWBAAXRDGIFHMZ-UHFFFAOYSA-N
MW335.45 g/mol
LogP-1.25
Rot. Bonds1

About 1-(1,4-diazepan-1-yl)-2-(3-methylsulfonylthiomorpholin-4-yl)ethane-1,2-dione

1-(1,4-diazepan-1-yl)-2-(3-methylsulfonylthiomorpholin-4-yl)ethane-1,2-dione (PubChem CID 66381725) has the molecular formula C12H21N3O4S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-2-(3-methylsulfonylthiomorpholin-4-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-2-(3-methylsulfonylthiomorpholin-4-yl)ethane-1,2-dione
PubChem CID66381725
Molecular FormulaC12H21N3O4S2
Molecular Weight335.45 g/mol
Exact Mass335.10
IUPAC Name1-(1,4-diazepan-1-yl)-2-(3-methylsulfonylthiomorpholin-4-yl)ethane-1,2-dione
SMILESCS(=O)(=O)C1CSCCN1C(=O)C(=O)N1CCCNCC1
InChIInChI=1S/C12H21N3O4S2/c1-21(18,19)10-9-20-8-7-15(10)12(17)11(16)14-5-2-3-13-4-6-14/h10,13H,2-9H2,1H3
InChIKeyOWBAAXRDGIFHMZ-UHFFFAOYSA-N
XLogP-1.25
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 5-1.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-(3-methylsulfonylthiomorpholin-4-yl)-2-piperidin-3-ylpropan-1-one
CID 83200054
1-(3-methylsulfonylthiomorpholin-4-yl)-2-sulfanylethanone
CID 66382518
N-methyl-3-methylsulfonylthiomorpholine-4-carboxamide
CID 116656564
(3-methylsulfonylthiomorpholin-4-yl)-(4-propylpiperidin-4-yl)methanone
CID 66382083
1-(3-methylsulfonylthiomorpholin-4-yl)-2-sulfanylpropan-1-one
CID 107031839
1-(1,4-diazepan-1-yl)-2-[4-(dimethylamino)piperidin-1-yl]ethane-1,2-dione
CID 43586358
4-(3-methylsulfonylthiomorpholin-4-yl)-4-oxobutanoic acid
CID 66384140
2-(1,4-diazepan-1-yl)-N-methyl-2-oxo-N-(thiolan-3-yl)acetamide
CID 43297009
1-(azetidin-1-yl)-2-piperazin-1-ylethane-1,2-dione
CID 130547937
3-chloro-1-(3-methylsulfonylthiomorpholin-4-yl)propan-1-one
CID 66384162
azepan-1-yl-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 116656575
4-chloro-1-(3-methylsulfonylthiomorpholin-4-yl)butan-1-one
CID 66383779

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-2-(3-methylsulfonylthiomorpholin-4-yl)ethane-1,2-dione?
The IUPAC name of 1-(1,4-diazepan-1-yl)-2-(3-methylsulfonylthiomorpholin-4-yl)ethane-1,2-dione (CID 66381725) is 1-(1,4-diazepan-1-yl)-2-(3-methylsulfonylthiomorpholin-4-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-2-(3-methylsulfonylthiomorpholin-4-yl)ethane-1,2-dione?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-2-(3-methylsulfonylthiomorpholin-4-yl)ethane-1,2-dione is CS(=O)(=O)C1CSCCN1C(=O)C(=O)N1CCCNCC1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-2-(3-methylsulfonylthiomorpholin-4-yl)ethane-1,2-dione?
The InChIKey is OWBAAXRDGIFHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4S2/c1-21(18,19)10-9-20-8-7-15(10)12(17)11(16)14-5-2-3-13-4-6-14/h10,13H,2-9H2,1H3.
What are the key properties of 1-(1,4-diazepan-1-yl)-2-(3-methylsulfonylthiomorpholin-4-yl)ethane-1,2-dione?
1-(1,4-diazepan-1-yl)-2-(3-methylsulfonylthiomorpholin-4-yl)ethane-1,2-dione has a molecular weight of 335.45 g/mol, XLogP of -1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-2-(3-methylsulfonylthiomorpholin-4-yl)ethane-1,2-dione is sourced from PubChem (CID 66381725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).