1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone

C22H22N6O5S — CID 42903484

IUPAC1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone
SMILESO=C(CSc1nnnn1-c1ccc(O)cc1)N1CCN(C(=O)C2COc3ccccc3O2)CC1
InChIInChI=1S/C22H22N6O5S/c29-16-7-5-15(6-8-16)28-22(23-24-25-28)34-14-20(30)26-9-11-27(12-10-26)21(31)19-13-32-17-3-1-2-4-18(17)33-19/h1-8,19,29H,9-14H2
InChIKeyGCKRYRJBEPIFHJ-UHFFFAOYSA-N
MW482.52 g/mol
LogP0.97
Rot. Bonds5

About 1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone

1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 42903484) has the molecular formula C22H22N6O5S and a molecular weight of 482.52 g/mol. Its IUPAC name is 1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone
PubChem CID42903484
Molecular FormulaC22H22N6O5S
Molecular Weight482.52 g/mol
Exact Mass482.14
IUPAC Name1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone
SMILESO=C(CSc1nnnn1-c1ccc(O)cc1)N1CCN(C(=O)C2COc3ccccc3O2)CC1
InChIInChI=1S/C22H22N6O5S/c29-16-7-5-15(6-8-16)28-22(23-24-25-28)34-14-20(30)26-9-11-27(12-10-26)21(31)19-13-32-17-3-1-2-4-18(17)33-19/h1-8,19,29H,9-14H2
InChIKeyGCKRYRJBEPIFHJ-UHFFFAOYSA-N
XLogP0.97
TPSA122.91 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 7474216
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 78777489
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 7474218
1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42903660
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone
CID 55313017
1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
CID 31889040
1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-phenylethanone
CID 166185312
1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 41215320
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 4812098
[(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-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-phenothiazin-10-ylethanone
CID 3472887

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone (CID 42903484) is 1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone is O=C(CSc1nnnn1-c1ccc(O)cc1)N1CCN(C(=O)C2COc3ccccc3O2)CC1.
What is the InChIKey of 1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is GCKRYRJBEPIFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O5S/c29-16-7-5-15(6-8-16)28-22(23-24-25-28)34-14-20(30)26-9-11-27(12-10-26)21(31)19-13-32-17-3-1-2-4-18(17)33-19/h1-8,19,29H,9-14H2.
What are the key properties of 1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone?
1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 482.52 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 42903484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).