1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone

C19H21N3O4S — CID 26011736

IUPAC1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
SMILESO=C(CSc1cccc[n+]1[O-])N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H21N3O4S/c23-18(13-27-19-3-1-2-6-22(19)24)21-9-7-20(8-10-21)12-15-4-5-16-17(11-15)26-14-25-16/h1-6,11H,7-10,12-14H2
InChIKeyJMXZAVBECXUPDX-UHFFFAOYSA-N
MW387.46 g/mol
LogP1.49
Rot. Bonds5

About 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone (PubChem CID 26011736) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
PubChem CID26011736
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
SMILESO=C(CSc1cccc[n+]1[O-])N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H21N3O4S/c23-18(13-27-19-3-1-2-6-22(19)24)21-9-7-20(8-10-21)12-15-4-5-16-17(11-15)26-14-25-16/h1-6,11H,7-10,12-14H2
InChIKeyJMXZAVBECXUPDX-UHFFFAOYSA-N
XLogP1.49
TPSA68.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 4807041
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-isoquinolin-1-ylsulfanylethanone
CID 3244359
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,4-dimethylphenyl)sulfanylethanone
CID 8786919
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenoxyethanone
CID 1112885
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(4-fluorophenyl)methylsulfanyl]ethanone
CID 17460963
2-[[3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18894967
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxo-N-phenylpropanamide
CID 108950404
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyridin-2-ylethanone
CID 15055623
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1-phenylethylamino)ethanone
CID 78694659
(Z)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-3-phenylprop-2-en-1-one
CID 1309722
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 2315916
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone
CID 110768964

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone (CID 26011736) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone is O=C(CSc1cccc[n+]1[O-])N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The InChIKey is JMXZAVBECXUPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c23-18(13-27-19-3-1-2-6-22(19)24)21-9-7-20(8-10-21)12-15-4-5-16-17(11-15)26-14-25-16/h1-6,11H,7-10,12-14H2.
What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone has a molecular weight of 387.46 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone is sourced from PubChem (CID 26011736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).