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

C15H16BrN3O4S — CID 171680177

IUPAC5-[1-(4-bromophenyl)cyclopropanecarbonyl]-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)C3(c4ccc(Br)cc4)CC3)CC12
InChIInChI=1S/C15H16BrN3O4S/c16-11-3-1-10(2-4-11)15(5-6-15)14(21)18-7-8-19-12(9-18)13(20)17-24(19,22)23/h1-4,12H,5-9H2,(H,17,20)
InChIKeyPGKXLXOBZSSUOJ-UHFFFAOYSA-N
MW414.28 g/mol
LogP0.37
Rot. Bonds2

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

5-[1-(4-bromophenyl)cyclopropanecarbonyl]-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one (PubChem CID 171680177) has the molecular formula C15H16BrN3O4S and a molecular weight of 414.28 g/mol. Its IUPAC name is 5-[1-(4-bromophenyl)cyclopropanecarbonyl]-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one.

Molecular Properties

Compound Name5-[1-(4-bromophenyl)cyclopropanecarbonyl]-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one
PubChem CID171680177
Molecular FormulaC15H16BrN3O4S
Molecular Weight414.28 g/mol
Exact Mass413.00
IUPAC Name5-[1-(4-bromophenyl)cyclopropanecarbonyl]-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)C3(c4ccc(Br)cc4)CC3)CC12
InChIInChI=1S/C15H16BrN3O4S/c16-11-3-1-10(2-4-11)15(5-6-15)14(21)18-7-8-19-12(9-18)13(20)17-24(19,22)23/h1-4,12H,5-9H2,(H,17,20)
InChIKeyPGKXLXOBZSSUOJ-UHFFFAOYSA-N
XLogP0.37
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.28
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[1-(4-bromophenyl)cyclopropanecarbonyl]-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one with MolForge

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Related Compounds

1-[4-[1-(4-bromophenyl)cyclopropanecarbonyl]piperazin-1-yl]ethanone
CID 31782032
5-(4-bromo-3-chlorobenzoyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one
CID 171680207
[1-(4-bromophenyl)cyclopropyl]-piperidin-1-ylmethanone
CID 60715919
[1-(4-bromophenyl)cyclopropyl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900531
[4-(adamantane-1-carbonyl)piperazin-1-yl]-[1-(4-bromophenyl)cyclopropyl]methanone
CID 55520605
(4-aminopiperidin-1-yl)-[1-(4-bromophenyl)cyclopropyl]methanone;hydrochloride
CID 119375609
5-[2-(2-bromo-4-methoxyphenyl)acetyl]-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one
CID 171680201
1-[1-(4-bromophenyl)cyclopropanecarbonyl]-1,4-diazepan-5-one
CID 56821257
[4-(4-bromophenyl)oxan-4-yl]-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone
CID 154805448
2-[1-[1-(4-bromophenyl)cyclopropanecarbonyl]azetidin-3-yl]propanoic acid
CID 116680869
[1-(4-bromophenyl)cyclopropyl]-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119562680
(3-aminopiperidin-1-yl)-[1-(4-bromophenyl)cyclobutyl]methanone;hydrochloride
CID 119380404

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-bromophenyl)cyclopropanecarbonyl]-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one?
The IUPAC name of 5-[1-(4-bromophenyl)cyclopropanecarbonyl]-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one (CID 171680177) is 5-[1-(4-bromophenyl)cyclopropanecarbonyl]-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-[1-(4-bromophenyl)cyclopropanecarbonyl]-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one?
The canonical SMILES for 5-[1-(4-bromophenyl)cyclopropanecarbonyl]-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)C3(c4ccc(Br)cc4)CC3)CC12.
What is the InChIKey of 5-[1-(4-bromophenyl)cyclopropanecarbonyl]-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one?
The InChIKey is PGKXLXOBZSSUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O4S/c16-11-3-1-10(2-4-11)15(5-6-15)14(21)18-7-8-19-12(9-18)13(20)17-24(19,22)23/h1-4,12H,5-9H2,(H,17,20).
What are the key properties of 5-[1-(4-bromophenyl)cyclopropanecarbonyl]-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one?
5-[1-(4-bromophenyl)cyclopropanecarbonyl]-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one has a molecular weight of 414.28 g/mol, XLogP of 0.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-bromophenyl)cyclopropanecarbonyl]-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one is sourced from PubChem (CID 171680177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).