1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione

C16H28N4O5S — CID 55486269

IUPAC1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
SMILESO=C(C(=O)N1CCN(S(=O)(=O)N2CCCCCC2)CC1)N1CCOCC1
InChIInChI=1S/C16H28N4O5S/c21-15(16(22)18-11-13-25-14-12-18)17-7-9-20(10-8-17)26(23,24)19-5-3-1-2-4-6-19/h1-14H2
InChIKeyPBLYPTHTOHGBGG-UHFFFAOYSA-N
MW388.49 g/mol
LogP-0.89
Rot. Bonds2

About 1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione

1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione (PubChem CID 55486269) has the molecular formula C16H28N4O5S and a molecular weight of 388.49 g/mol. Its IUPAC name is 1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione.

Molecular Properties

Compound Name1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
PubChem CID55486269
Molecular FormulaC16H28N4O5S
Molecular Weight388.49 g/mol
Exact Mass388.18
IUPAC Name1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
SMILESO=C(C(=O)N1CCN(S(=O)(=O)N2CCCCCC2)CC1)N1CCOCC1
InChIInChI=1S/C16H28N4O5S/c21-15(16(22)18-11-13-25-14-12-18)17-7-9-20(10-8-17)26(23,24)19-5-3-1-2-4-6-19/h1-14H2
InChIKeyPBLYPTHTOHGBGG-UHFFFAOYSA-N
XLogP-0.89
TPSA90.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 5-0.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-{[4-(4-Morpholinylsulfonyl)-1-piperazinyl]carbonyl}azepane
CID 2234132
2-[3-(Azepan-1-yl)piperidin-1-yl]-1-morpholin-4-ylethanone
CID 53550430
1-(Azepan-1-yl)-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]ethanone
CID 55409351
2-[4-[2-(Azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-1-morpholin-4-ylpropan-1-one
CID 55432659
1-(Azepan-1-yl)-2-[4-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]piperazin-1-yl]ethanone
CID 55473989
2-[4-(Azepan-1-ylsulfonyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 55486209
1-[2-[4-(2-Morpholin-4-ylacetyl)piperazin-1-yl]-2-oxoethyl]azepan-2-one
CID 55496719
1-[4-(Azepan-1-ylsulfonyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 55512249
N-cyclohexyl-N-methyl-4-(2-morpholin-4-yl-2-oxoacetyl)piperazine-1-sulfonamide
CID 55564961
N-cyclohexyl-N-methyl-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-sulfonamide
CID 55565923
N-cyclohexyl-N-ethyl-2-(4-morpholin-4-ylsulfonylpiperazin-1-yl)acetamide
CID 55566184
1-[4-(2-Methylpiperidin-1-yl)sulfonylpiperazin-1-yl]-2-morpholin-4-ylethanone
CID 55598823

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione?
The IUPAC name of 1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione (CID 55486269) is 1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione.
What is the SMILES notation for 1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione?
The canonical SMILES for 1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione is O=C(C(=O)N1CCN(S(=O)(=O)N2CCCCCC2)CC1)N1CCOCC1.
What is the InChIKey of 1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione?
The InChIKey is PBLYPTHTOHGBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O5S/c21-15(16(22)18-11-13-25-14-12-18)17-7-9-20(10-8-17)26(23,24)19-5-3-1-2-4-6-19/h1-14H2.
What are the key properties of 1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione?
1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione has a molecular weight of 388.49 g/mol, XLogP of -0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione is sourced from PubChem (CID 55486269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).