7-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C18H18N6O3S3 — CID 55355730

IUPAC7-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1csc2nc(CN3CCN(S(=O)(=O)c4cccc5nsnc45)CC3)cc(=O)n12
InChIInChI=1S/C18H18N6O3S3/c1-12-11-28-18-19-13(9-16(25)24(12)18)10-22-5-7-23(8-6-22)30(26,27)15-4-2-3-14-17(15)21-29-20-14/h2-4,9,11H,5-8,10H2,1H3
InChIKeyMGPSZFZJZVCQBJ-UHFFFAOYSA-N
MW462.58 g/mol
LogP1.58
Rot. Bonds4

About 7-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 55355730) has the molecular formula C18H18N6O3S3 and a molecular weight of 462.58 g/mol. Its IUPAC name is 7-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID55355730
Molecular FormulaC18H18N6O3S3
Molecular Weight462.58 g/mol
Exact Mass462.06
IUPAC Name7-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1csc2nc(CN3CCN(S(=O)(=O)c4cccc5nsnc45)CC3)cc(=O)n12
InChIInChI=1S/C18H18N6O3S3/c1-12-11-28-18-19-13(9-16(25)24(12)18)10-22-5-7-23(8-6-22)30(26,27)15-4-2-3-14-17(15)21-29-20-14/h2-4,9,11H,5-8,10H2,1H3
InChIKeyMGPSZFZJZVCQBJ-UHFFFAOYSA-N
XLogP1.58
TPSA100.77 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 7-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one 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-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 22109627
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-aminopiperidin-1-yl)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrochloride
CID 119908930
4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 4276408
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 20853457
2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-[1-(4-ethylphenyl)ethyl]acetamide
CID 55355761
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzothiadiazole
CID 5060907
[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
6-methyl-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 9254526

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 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) is 7-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1csc2nc(CN3CCN(S(=O)(=O)c4cccc5nsnc45)CC3)cc(=O)n12.
What is the InChIKey of 7-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is MGPSZFZJZVCQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3S3/c1-12-11-28-18-19-13(9-16(25)24(12)18)10-22-5-7-23(8-6-22)30(26,27)15-4-2-3-14-17(15)21-29-20-14/h2-4,9,11H,5-8,10H2,1H3.
What are the key properties of 7-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 462.58 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 55355730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).