4-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]sulfonyl]-2,1,3-benzothiadiazole

C17H16N6O2S3 — CID 46384830

IUPAC4-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]sulfonyl]-2,1,3-benzothiadiazole
SMILESO=S(=O)(c1cccc2nsnc12)N1CCCN(c2nc3cccnc3s2)CC1
InChIInChI=1S/C17H16N6O2S3/c24-28(25,14-6-1-4-12-15(14)21-27-20-12)23-9-3-8-22(10-11-23)17-19-13-5-2-7-18-16(13)26-17/h1-2,4-7H,3,8-11H2
InChIKeyBXMUTDURLYXWSN-UHFFFAOYSA-N
MW432.56 g/mol
LogP2.60
Rot. Bonds3

About 4-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]sulfonyl]-2,1,3-benzothiadiazole

4-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]sulfonyl]-2,1,3-benzothiadiazole (PubChem CID 46384830) has the molecular formula C17H16N6O2S3 and a molecular weight of 432.56 g/mol. Its IUPAC name is 4-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]sulfonyl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]sulfonyl]-2,1,3-benzothiadiazole
PubChem CID46384830
Molecular FormulaC17H16N6O2S3
Molecular Weight432.56 g/mol
Exact Mass432.05
IUPAC Name4-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]sulfonyl]-2,1,3-benzothiadiazole
SMILESO=S(=O)(c1cccc2nsnc12)N1CCCN(c2nc3cccnc3s2)CC1
InChIInChI=1S/C17H16N6O2S3/c24-28(25,14-6-1-4-12-15(14)21-27-20-12)23-9-3-8-22(10-11-23)17-19-13-5-2-7-18-16(13)26-17/h1-2,4-7H,3,8-11H2
InChIKeyBXMUTDURLYXWSN-UHFFFAOYSA-N
XLogP2.60
TPSA92.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,3]thiazolo[5,4-b]pyridine
CID 53111656
2-[4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]-[1,3]thiazolo[5,4-b]pyridine
CID 53111636
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-[1,3]thiazolo[5,4-b]pyridine
CID 53084458
4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)-2,1,3-benzothiadiazole
CID 121191286
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 3459018
4-[4-(6-pyrazol-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 122339166
4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1-(1,3-thiazol-2-yl)piperazin-2-one
CID 134161910
trans-(1R,2R)-2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]cyclohexan-1-ol
CID 155959795
6-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1,4-diazepan-1-yl]-2-(3,4-dimethylphenyl)pyridazin-3-one
CID 46335089
4-[[4-(oxolan-3-yl)-1,4-diazepan-1-yl]sulfonyl]-2,1,3-benzothiadiazole
CID 134161234
2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole
CID 32678883
(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-amine
CID 102977572

Frequently Asked Questions

What is the IUPAC name of 4-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]sulfonyl]-2,1,3-benzothiadiazole?
The IUPAC name of 4-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]sulfonyl]-2,1,3-benzothiadiazole (CID 46384830) is 4-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]sulfonyl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]sulfonyl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]sulfonyl]-2,1,3-benzothiadiazole is O=S(=O)(c1cccc2nsnc12)N1CCCN(c2nc3cccnc3s2)CC1.
What is the InChIKey of 4-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]sulfonyl]-2,1,3-benzothiadiazole?
The InChIKey is BXMUTDURLYXWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O2S3/c24-28(25,14-6-1-4-12-15(14)21-27-20-12)23-9-3-8-22(10-11-23)17-19-13-5-2-7-18-16(13)26-17/h1-2,4-7H,3,8-11H2.
What are the key properties of 4-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]sulfonyl]-2,1,3-benzothiadiazole?
4-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]sulfonyl]-2,1,3-benzothiadiazole has a molecular weight of 432.56 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]sulfonyl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 46384830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).