2-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C17H18BrN5O3S2 — CID 43013082

IUPAC2-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(CN3CCN(S(=O)(=O)c4cccc(Br)c4)CC3)sc2n1
InChIInChI=1S/C17H18BrN5O3S2/c1-12-9-16(24)23-17(19-12)27-15(20-23)11-21-5-7-22(8-6-21)28(25,26)14-4-2-3-13(18)10-14/h2-4,9-10H,5-8,11H2,1H3
InChIKeyPJAVOTCUERQFGX-UHFFFAOYSA-N
MW484.40 g/mol
LogP1.73
Rot. Bonds4

About 2-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 43013082) has the molecular formula C17H18BrN5O3S2 and a molecular weight of 484.40 g/mol. Its IUPAC name is 2-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID43013082
Molecular FormulaC17H18BrN5O3S2
Molecular Weight484.40 g/mol
Exact Mass483.00
IUPAC Name2-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(CN3CCN(S(=O)(=O)c4cccc(Br)c4)CC3)sc2n1
InChIInChI=1S/C17H18BrN5O3S2/c1-12-9-16(24)23-17(19-12)27-15(20-23)11-21-5-7-22(8-6-21)28(25,26)14-4-2-3-13(18)10-14/h2-4,9-10H,5-8,11H2,1H3
InChIKeyPJAVOTCUERQFGX-UHFFFAOYSA-N
XLogP1.73
TPSA87.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.40
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-bromophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine
CID 29352331
2-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 8872410
5-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]-3-propyl-1,2,4-oxadiazole
CID 18167609
1-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]pyrrolidine-2,5-dione
CID 2663775
2-[(3-hydroxypyrrolidin-1-yl)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 62917529
4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 34691733
methyl 4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzoate
CID 32691258
2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 9207869
2-[[4-(4-hydroxybenzoyl)piperidin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 24649117
7-methyl-2-[[4-(2-oxo-1-phenylpyrrolidin-3-yl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 102557038
4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 27218772
2-[1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]azetidin-3-yl]acetic acid
CID 64618674

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 43013082) is 2-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1cc(=O)n2nc(CN3CCN(S(=O)(=O)c4cccc(Br)c4)CC3)sc2n1.
What is the InChIKey of 2-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is PJAVOTCUERQFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5O3S2/c1-12-9-16(24)23-17(19-12)27-15(20-23)11-21-5-7-22(8-6-21)28(25,26)14-4-2-3-13(18)10-14/h2-4,9-10H,5-8,11H2,1H3.
What are the key properties of 2-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 484.40 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 43013082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).