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

C10H23N3O5S — CID 90772938

IUPAC1-[2-[2-(dimethylamino)ethyl]-1,1-dihydroxy-1-oxo-1,2,5-thiadiazepan-5-yl]-2-hydroxyethanone
SMILESCN(C)CCN1CCN(C(=O)CO)CCS1(=O)(O)O
InChIInChI=1S/C10H23N3O5S/c1-11(2)3-5-13-6-4-12(10(15)9-14)7-8-19(13,16,17)18/h14H,3-9H2,1-2H3,(H2,16,17,18)
InChIKeyOAKWLBRWNZNAJW-UHFFFAOYSA-N
MW297.38 g/mol
LogP-1.63
Rot. Bonds4

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

1-[2-[2-(dimethylamino)ethyl]-1,1-dihydroxy-1-oxo-1,2,5-thiadiazepan-5-yl]-2-hydroxyethanone (PubChem CID 90772938) has the molecular formula C10H23N3O5S and a molecular weight of 297.38 g/mol. Its IUPAC name is 1-[2-[2-(dimethylamino)ethyl]-1,1-dihydroxy-1-oxo-1,2,5-thiadiazepan-5-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[2-[2-(dimethylamino)ethyl]-1,1-dihydroxy-1-oxo-1,2,5-thiadiazepan-5-yl]-2-hydroxyethanone
PubChem CID90772938
Molecular FormulaC10H23N3O5S
Molecular Weight297.38 g/mol
Exact Mass297.14
IUPAC Name1-[2-[2-(dimethylamino)ethyl]-1,1-dihydroxy-1-oxo-1,2,5-thiadiazepan-5-yl]-2-hydroxyethanone
SMILESCN(C)CCN1CCN(C(=O)CO)CCS1(=O)(O)O
InChIInChI=1S/C10H23N3O5S/c1-11(2)3-5-13-6-4-12(10(15)9-14)7-8-19(13,16,17)18/h14H,3-9H2,1-2H3,(H2,16,17,18)
InChIKeyOAKWLBRWNZNAJW-UHFFFAOYSA-N
XLogP-1.63
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 5-1.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-Hydroxy-1-(4-propylsulfonylpiperazin-1-yl)ethanone
CID 75399750
2-[4-(2-Hydroxyacetyl)piperazin-1-yl]ethanesulfonic acid
CID 21111043
1-(4-Ethylsulfonylpiperazin-1-yl)-2-hydroxyethanone
CID 46199856
1-[2-[2-(Dimethylamino)ethyl]-1,1-dioxo-1,2,5-thiadiazepan-5-yl]-2-hydroxyethanone
CID 58679187
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
3-[(6R)-4-acetyl-6-hydroxy-1,4-diazepan-1-yl]-N,N-dimethylpropane-1-sulfonamide
CID 129615957
3-[(6S)-4-acetyl-6-hydroxy-1,4-diazepan-1-yl]-N,N-dimethylpropane-1-sulfonamide
CID 129615958
3-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-N,N-dimethylpropane-1-sulfonamide
CID 131918299
2-[4-(2-hydroxyacetyl)piperazin-1-yl]-N,N-dimethyl-2-oxoethanesulfonamide
CID 136530059

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(dimethylamino)ethyl]-1,1-dihydroxy-1-oxo-1,2,5-thiadiazepan-5-yl]-2-hydroxyethanone?
The IUPAC name of 1-[2-[2-(dimethylamino)ethyl]-1,1-dihydroxy-1-oxo-1,2,5-thiadiazepan-5-yl]-2-hydroxyethanone (CID 90772938) is 1-[2-[2-(dimethylamino)ethyl]-1,1-dihydroxy-1-oxo-1,2,5-thiadiazepan-5-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[2-[2-(dimethylamino)ethyl]-1,1-dihydroxy-1-oxo-1,2,5-thiadiazepan-5-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[2-[2-(dimethylamino)ethyl]-1,1-dihydroxy-1-oxo-1,2,5-thiadiazepan-5-yl]-2-hydroxyethanone is CN(C)CCN1CCN(C(=O)CO)CCS1(=O)(O)O.
What is the InChIKey of 1-[2-[2-(dimethylamino)ethyl]-1,1-dihydroxy-1-oxo-1,2,5-thiadiazepan-5-yl]-2-hydroxyethanone?
The InChIKey is OAKWLBRWNZNAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23N3O5S/c1-11(2)3-5-13-6-4-12(10(15)9-14)7-8-19(13,16,17)18/h14H,3-9H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-[2-[2-(dimethylamino)ethyl]-1,1-dihydroxy-1-oxo-1,2,5-thiadiazepan-5-yl]-2-hydroxyethanone?
1-[2-[2-(dimethylamino)ethyl]-1,1-dihydroxy-1-oxo-1,2,5-thiadiazepan-5-yl]-2-hydroxyethanone has a molecular weight of 297.38 g/mol, XLogP of -1.63, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(dimethylamino)ethyl]-1,1-dihydroxy-1-oxo-1,2,5-thiadiazepan-5-yl]-2-hydroxyethanone is sourced from PubChem (CID 90772938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).