5-(2-naphthalen-2-ylacetyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one

C17H17N3O4S — CID 171680204

IUPAC5-(2-naphthalen-2-ylacetyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one
SMILESO=C1NS(=O)(=O)N2CCN(C(=O)Cc3ccc4ccccc4c3)CC12
InChIInChI=1S/C17H17N3O4S/c21-16(10-12-5-6-13-3-1-2-4-14(13)9-12)19-7-8-20-15(11-19)17(22)18-25(20,23)24/h1-6,9,15H,7-8,10-11H2,(H,18,22)
InChIKeyCGAOGDGXNCIVCD-UHFFFAOYSA-N
MW359.41 g/mol
LogP0.27
Rot. Bonds2

About 5-(2-naphthalen-2-ylacetyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one

5-(2-naphthalen-2-ylacetyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one (PubChem CID 171680204) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is 5-(2-naphthalen-2-ylacetyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one.

Molecular Properties

Compound Name5-(2-naphthalen-2-ylacetyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one
PubChem CID171680204
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC Name5-(2-naphthalen-2-ylacetyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one
SMILESO=C1NS(=O)(=O)N2CCN(C(=O)Cc3ccc4ccccc4c3)CC12
InChIInChI=1S/C17H17N3O4S/c21-16(10-12-5-6-13-3-1-2-4-14(13)9-12)19-7-8-20-15(11-19)17(22)18-25(20,23)24/h1-6,9,15H,7-8,10-11H2,(H,18,22)
InChIKeyCGAOGDGXNCIVCD-UHFFFAOYSA-N
XLogP0.27
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-acetylpiperazin-1-yl)-2-naphthalen-2-ylethanone
CID 51161828
1-(2-naphthalen-2-ylacetyl)pyrrolidine-3-sulfonamide
CID 154738536
1-(3-hydroxypiperidin-1-yl)-2-naphthalen-2-ylethanone
CID 43391540
1-[3-(bromomethyl)piperidin-1-yl]-2-naphthalen-2-ylethanone
CID 80659130
1-(3-aminopiperidin-1-yl)-2-naphthalen-2-ylethanone
CID 61297397
1-(4-acetyl-1,4-diazepan-1-yl)-2-naphthalen-2-ylethanone
CID 134061666
1-(4-chloro-3-methylpiperidin-1-yl)-2-naphthalen-2-ylethanone
CID 114682890
1-[2-(hydroxymethyl)morpholin-4-yl]-2-naphthalen-2-ylethanone
CID 81196890
1-(4-amino-3-methylpiperidin-1-yl)-2-naphthalen-2-ylethanone
CID 79873716
5-(4-fluoronaphthalene-1-carbonyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one
CID 171680208
tert-butyl 4-(2-naphthalen-2-ylacetyl)piperazine-1-carboxylate
CID 140993282
(3S,4S)-1-(2-naphthalen-2-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120949274

Frequently Asked Questions

What is the IUPAC name of 5-(2-naphthalen-2-ylacetyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one?
The IUPAC name of 5-(2-naphthalen-2-ylacetyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one (CID 171680204) is 5-(2-naphthalen-2-ylacetyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one.
What is the SMILES notation for 5-(2-naphthalen-2-ylacetyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one?
The canonical SMILES for 5-(2-naphthalen-2-ylacetyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one is O=C1NS(=O)(=O)N2CCN(C(=O)Cc3ccc4ccccc4c3)CC12.
What is the InChIKey of 5-(2-naphthalen-2-ylacetyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one?
The InChIKey is CGAOGDGXNCIVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c21-16(10-12-5-6-13-3-1-2-4-14(13)9-12)19-7-8-20-15(11-19)17(22)18-25(20,23)24/h1-6,9,15H,7-8,10-11H2,(H,18,22).
What are the key properties of 5-(2-naphthalen-2-ylacetyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one?
5-(2-naphthalen-2-ylacetyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one has a molecular weight of 359.41 g/mol, XLogP of 0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-naphthalen-2-ylacetyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one is sourced from PubChem (CID 171680204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).