1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone

C20H18N6O3S3 — CID 55388359

IUPAC1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
SMILESO=C(Cc1csc(-c2cccnc2)n1)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
InChIInChI=1S/C20H18N6O3S3/c27-18(11-15-13-30-20(22-15)14-3-2-6-21-12-14)25-7-9-26(10-8-25)32(28,29)17-5-1-4-16-19(17)24-31-23-16/h1-6,12-13H,7-11H2
InChIKeyYEIJNEWQQSUTJD-UHFFFAOYSA-N
MW486.60 g/mol
LogP2.29
Rot. Bonds5

About 1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone

1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone (PubChem CID 55388359) has the molecular formula C20H18N6O3S3 and a molecular weight of 486.60 g/mol. Its IUPAC name is 1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
PubChem CID55388359
Molecular FormulaC20H18N6O3S3
Molecular Weight486.60 g/mol
Exact Mass486.06
IUPAC Name1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
SMILESO=C(Cc1csc(-c2cccnc2)n1)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
InChIInChI=1S/C20H18N6O3S3/c27-18(11-15-13-30-20(22-15)14-3-2-6-21-12-14)25-7-9-26(10-8-25)32(28,29)17-5-1-4-16-19(17)24-31-23-16/h1-6,12-13H,7-11H2
InChIKeyYEIJNEWQQSUTJD-UHFFFAOYSA-N
XLogP2.29
TPSA109.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 55386751
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
CID 55386843
1-piperazin-1-yl-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
CID 39161804
N-cyclohexyl-N-methyl-4-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]piperazine-1-sulfonamide
CID 55599294
2-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 39080939
1-(4-benzhydrylpiperazin-1-yl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
CID 39080984
1-[4-(aminomethyl)piperidin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride
CID 119423521
1-[4-(2-methylpropyl)piperazin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
CID 134061266
2-(1H-indol-3-yl)-1-[4-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]piperazin-1-yl]ethanone
CID 55809999
1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 43010676
1-[4-(furan-3-carbonyl)piperazin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
CID 134021958
1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 46673972

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone?
The IUPAC name of 1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone (CID 55388359) is 1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone is O=C(Cc1csc(-c2cccnc2)n1)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1.
What is the InChIKey of 1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone?
The InChIKey is YEIJNEWQQSUTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O3S3/c27-18(11-15-13-30-20(22-15)14-3-2-6-21-12-14)25-7-9-26(10-8-25)32(28,29)17-5-1-4-16-19(17)24-31-23-16/h1-6,12-13H,7-11H2.
What are the key properties of 1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone?
1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone has a molecular weight of 486.60 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 55388359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).