5-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonyl-4-methyl-3H-1,3-thiazol-2-one

C17H19N3O6S2 — CID 18270387

IUPAC5-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonyl-4-methyl-3H-1,3-thiazol-2-one
SMILESCc1[nH]c(=O)sc1S(=O)(=O)N1CCN(C(=O)C2COc3ccccc3O2)CC1
InChIInChI=1S/C17H19N3O6S2/c1-11-16(27-17(22)18-11)28(23,24)20-8-6-19(7-9-20)15(21)14-10-25-12-4-2-3-5-13(12)26-14/h2-5,14H,6-10H2,1H3,(H,18,22)
InChIKeyVIWIBIAUVZODQD-UHFFFAOYSA-N
MW425.49 g/mol
LogP0.42
Rot. Bonds3

About 5-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonyl-4-methyl-3H-1,3-thiazol-2-one

5-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonyl-4-methyl-3H-1,3-thiazol-2-one (PubChem CID 18270387) has the molecular formula C17H19N3O6S2 and a molecular weight of 425.49 g/mol. Its IUPAC name is 5-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonyl-4-methyl-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name5-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonyl-4-methyl-3H-1,3-thiazol-2-one
PubChem CID18270387
Molecular FormulaC17H19N3O6S2
Molecular Weight425.49 g/mol
Exact Mass425.07
IUPAC Name5-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonyl-4-methyl-3H-1,3-thiazol-2-one
SMILESCc1[nH]c(=O)sc1S(=O)(=O)N1CCN(C(=O)C2COc3ccccc3O2)CC1
InChIInChI=1S/C17H19N3O6S2/c1-11-16(27-17(22)18-11)28(23,24)20-8-6-19(7-9-20)15(21)14-10-25-12-4-2-3-5-13(12)26-14/h2-5,14H,6-10H2,1H3,(H,18,22)
InChIKeyVIWIBIAUVZODQD-UHFFFAOYSA-N
XLogP0.42
TPSA109.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 7749961
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 7920805
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 7750276
2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3687233
[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 3410355
N-[4-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 2814440
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 43012045
[4-[(4-chloro-2,1,3-benzoxadiazol-7-yl)sulfonyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 42582689
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(1H-imidazol-5-ylsulfonyl)-1,4-diazepan-1-yl]methanone
CID 129417279
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 18111062

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonyl-4-methyl-3H-1,3-thiazol-2-one?
The IUPAC name of 5-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonyl-4-methyl-3H-1,3-thiazol-2-one (CID 18270387) is 5-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonyl-4-methyl-3H-1,3-thiazol-2-one.
What is the SMILES notation for 5-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonyl-4-methyl-3H-1,3-thiazol-2-one?
The canonical SMILES for 5-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonyl-4-methyl-3H-1,3-thiazol-2-one is Cc1[nH]c(=O)sc1S(=O)(=O)N1CCN(C(=O)C2COc3ccccc3O2)CC1.
What is the InChIKey of 5-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonyl-4-methyl-3H-1,3-thiazol-2-one?
The InChIKey is VIWIBIAUVZODQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O6S2/c1-11-16(27-17(22)18-11)28(23,24)20-8-6-19(7-9-20)15(21)14-10-25-12-4-2-3-5-13(12)26-14/h2-5,14H,6-10H2,1H3,(H,18,22).
What are the key properties of 5-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonyl-4-methyl-3H-1,3-thiazol-2-one?
5-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonyl-4-methyl-3H-1,3-thiazol-2-one has a molecular weight of 425.49 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonyl-4-methyl-3H-1,3-thiazol-2-one is sourced from PubChem (CID 18270387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).