6-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione

C17H20N6O4S2 — CID 22109627

IUPAC6-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(CN2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)cc(=O)n(C)c1=O
InChIInChI=1S/C17H20N6O4S2/c1-20-12(10-15(24)21(2)17(20)25)11-22-6-8-23(9-7-22)29(26,27)14-5-3-4-13-16(14)19-28-18-13/h3-5,10H,6-9,11H2,1-2H3
InChIKeySEHWBOXAGVSODX-UHFFFAOYSA-N
MW436.52 g/mol
LogP-0.40
Rot. Bonds4

About 6-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione

6-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 22109627) has the molecular formula C17H20N6O4S2 and a molecular weight of 436.52 g/mol. Its IUPAC name is 6-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID22109627
Molecular FormulaC17H20N6O4S2
Molecular Weight436.52 g/mol
Exact Mass436.10
IUPAC Name6-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(CN2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)cc(=O)n(C)c1=O
InChIInChI=1S/C17H20N6O4S2/c1-20-12(10-15(24)21(2)17(20)25)11-22-6-8-23(9-7-22)29(26,27)14-5-3-4-13-16(14)19-28-18-13/h3-5,10H,6-9,11H2,1-2H3
InChIKeySEHWBOXAGVSODX-UHFFFAOYSA-N
XLogP-0.40
TPSA110.40 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 6-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione with MolForge

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Related Compounds

4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 6465172
6-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 46673823
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole;hydrochloride
CID 17338191
4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 22207937
7-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 55355730
4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 4276408
6-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 46677423
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzothiadiazole
CID 5060907
6-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 46673804
[5-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
CID 23939797
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 3459018
4-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 92501464

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione (CID 22109627) is 6-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione is Cn1c(CN2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)cc(=O)n(C)c1=O.
What is the InChIKey of 6-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is SEHWBOXAGVSODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O4S2/c1-20-12(10-15(24)21(2)17(20)25)11-22-6-8-23(9-7-22)29(26,27)14-5-3-4-13-16(14)19-28-18-13/h3-5,10H,6-9,11H2,1-2H3.
What are the key properties of 6-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione?
6-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 436.52 g/mol, XLogP of -0.40, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 22109627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).