1-[2-[2-(dimethylamino)ethyl]-1,1-dioxo-1,2,5-thiadiazepan-5-yl]-2-hydroxyethanone

C10H21N3O4S — CID 58679187

IUPAC1-[2-[2-(dimethylamino)ethyl]-1,1-dioxo-1,2,5-thiadiazepan-5-yl]-2-hydroxyethanone
SMILESCN(C)CCN1CCN(C(=O)CO)CCS1(=O)=O
InChIInChI=1S/C10H21N3O4S/c1-11(2)3-5-13-6-4-12(10(15)9-14)7-8-18(13,16)17/h14H,3-9H2,1-2H3
InChIKeyAQQKXDKAAKZMLG-UHFFFAOYSA-N
MW279.36 g/mol
LogP-1.99
Rot. Bonds4

About 1-[2-[2-(dimethylamino)ethyl]-1,1-dioxo-1,2,5-thiadiazepan-5-yl]-2-hydroxyethanone

1-[2-[2-(dimethylamino)ethyl]-1,1-dioxo-1,2,5-thiadiazepan-5-yl]-2-hydroxyethanone (PubChem CID 58679187) has the molecular formula C10H21N3O4S and a molecular weight of 279.36 g/mol. Its IUPAC name is 1-[2-[2-(dimethylamino)ethyl]-1,1-dioxo-1,2,5-thiadiazepan-5-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[2-[2-(dimethylamino)ethyl]-1,1-dioxo-1,2,5-thiadiazepan-5-yl]-2-hydroxyethanone
PubChem CID58679187
Molecular FormulaC10H21N3O4S
Molecular Weight279.36 g/mol
Exact Mass279.13
IUPAC Name1-[2-[2-(dimethylamino)ethyl]-1,1-dioxo-1,2,5-thiadiazepan-5-yl]-2-hydroxyethanone
SMILESCN(C)CCN1CCN(C(=O)CO)CCS1(=O)=O
InChIInChI=1S/C10H21N3O4S/c1-11(2)3-5-13-6-4-12(10(15)9-14)7-8-18(13,16)17/h14H,3-9H2,1-2H3
InChIKeyAQQKXDKAAKZMLG-UHFFFAOYSA-N
XLogP-1.99
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 5-1.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Hydroxy-1-(4-propylsulfonylpiperazin-1-yl)ethanone
CID 75399750
2-Hydroxy-1-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]ethanone
CID 75443852
2-[4-(2-Hydroxyacetyl)piperazin-1-yl]ethanesulfonic acid
CID 21111043
1-(4-Ethylsulfonylpiperazin-1-yl)-2-hydroxyethanone
CID 46199856
[2-[4-(2-Hydroxyethyl)piperazin-1-yl]-2-oxoethyl] pentane-1-sulfonate
CID 88712670
1-[2-[2-(Dimethylamino)ethyl]-1,1-dihydroxy-1-oxo-1,2,5-thiadiazepan-5-yl]-2-hydroxyethanone
CID 90772938
1-[4-(2-Hydroxyethyl)-1,4-diazepan-1-yl]-2-methylsulfonylethanone
CID 64019386
2-Hydroxy-1-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]ethanone
CID 75400449
1-(4-Butylsulfonylpiperazin-1-yl)-2-hydroxyethanone
CID 75443851
1-[4-(2-Hydroxyethylsulfonyl)-1,4-diazepan-1-yl]ethanone
CID 79589401
4-(2-Hydroxyethylsulfonyl)-1-methyl-1,4-diazepan-2-one
CID 102889796
1-[4-(2-Hydroxyethyl)-1,4-diazepan-1-yl]-2-methylsulfonylpropan-1-one
CID 113422225

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(dimethylamino)ethyl]-1,1-dioxo-1,2,5-thiadiazepan-5-yl]-2-hydroxyethanone?
The IUPAC name of 1-[2-[2-(dimethylamino)ethyl]-1,1-dioxo-1,2,5-thiadiazepan-5-yl]-2-hydroxyethanone (CID 58679187) is 1-[2-[2-(dimethylamino)ethyl]-1,1-dioxo-1,2,5-thiadiazepan-5-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[2-[2-(dimethylamino)ethyl]-1,1-dioxo-1,2,5-thiadiazepan-5-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[2-[2-(dimethylamino)ethyl]-1,1-dioxo-1,2,5-thiadiazepan-5-yl]-2-hydroxyethanone is CN(C)CCN1CCN(C(=O)CO)CCS1(=O)=O.
What is the InChIKey of 1-[2-[2-(dimethylamino)ethyl]-1,1-dioxo-1,2,5-thiadiazepan-5-yl]-2-hydroxyethanone?
The InChIKey is AQQKXDKAAKZMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O4S/c1-11(2)3-5-13-6-4-12(10(15)9-14)7-8-18(13,16)17/h14H,3-9H2,1-2H3.
What are the key properties of 1-[2-[2-(dimethylamino)ethyl]-1,1-dioxo-1,2,5-thiadiazepan-5-yl]-2-hydroxyethanone?
1-[2-[2-(dimethylamino)ethyl]-1,1-dioxo-1,2,5-thiadiazepan-5-yl]-2-hydroxyethanone has a molecular weight of 279.36 g/mol, XLogP of -1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(dimethylamino)ethyl]-1,1-dioxo-1,2,5-thiadiazepan-5-yl]-2-hydroxyethanone is sourced from PubChem (CID 58679187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).