2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]methanone

C23H24N4O3S — CID 26035899

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]methanone
SMILESO=C(c1ccc2c(c1)OCCO2)C1CCN(Cn2ncn(-c3ccccc3)c2=S)CC1
InChIInChI=1S/C23H24N4O3S/c28-22(18-6-7-20-21(14-18)30-13-12-29-20)17-8-10-25(11-9-17)16-27-23(31)26(15-24-27)19-4-2-1-3-5-19/h1-7,14-15,17H,8-13,16H2
InChIKeyCAXLMXMLXCDTTB-UHFFFAOYSA-N
MW436.54 g/mol
LogP3.73
Rot. Bonds5

About 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]methanone

2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]methanone (PubChem CID 26035899) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]methanone
PubChem CID26035899
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]methanone
SMILESO=C(c1ccc2c(c1)OCCO2)C1CCN(Cn2ncn(-c3ccccc3)c2=S)CC1
InChIInChI=1S/C23H24N4O3S/c28-22(18-6-7-20-21(14-18)30-13-12-29-20)17-8-10-25(11-9-17)16-27-23(31)26(15-24-27)19-4-2-1-3-5-19/h1-7,14-15,17H,8-13,16H2
InChIKeyCAXLMXMLXCDTTB-UHFFFAOYSA-N
XLogP3.73
TPSA61.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-4-methylphthalazin-1-one
CID 17467824
2,3-dihydro-1,4-benzodioxin-6-yl-[1-[[4-ethyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]methanone
CID 26036038
2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]methanone
CID 71845950
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(2-phenoxyethyl)piperidin-4-yl]methanone
CID 17450839
[1-(1,3-benzoxazol-2-ylmethyl)piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 18142951
cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 772237
2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-N-(4-phenylphenyl)acetamide
CID 26044080
2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-N,N-di(propan-2-yl)acetamide
CID 18142936
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(oxan-2-ylmethyl)piperidin-4-yl]methanone
CID 134051169
2,3-dihydro-1,4-benzodioxin-6-yl-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanone
CID 25474147
2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-N-prop-2-enylacetamide
CID 3682627
3'-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]spiro[2,4-dihydro-1H-naphthalene-3,5'-imidazolidine]-2',4'-dione
CID 55500879

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]methanone (CID 26035899) is 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]methanone is O=C(c1ccc2c(c1)OCCO2)C1CCN(Cn2ncn(-c3ccccc3)c2=S)CC1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]methanone?
The InChIKey is CAXLMXMLXCDTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S/c28-22(18-6-7-20-21(14-18)30-13-12-29-20)17-8-10-25(11-9-17)16-27-23(31)26(15-24-27)19-4-2-1-3-5-19/h1-7,14-15,17H,8-13,16H2.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]methanone?
2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]methanone has a molecular weight of 436.54 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]methanone is sourced from PubChem (CID 26035899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).