1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(7H-purin-6-ylsulfanyl)ethanone

C19H21N6O3S+ — CID 7213952

IUPAC1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(7H-purin-6-ylsulfanyl)ethanone
SMILESO=C(CSc1ncnc2nc[nH]c12)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H20N6O3S/c26-16(9-29-19-17-18(21-10-20-17)22-11-23-19)25-5-3-24(4-6-25)8-13-1-2-14-15(7-13)28-12-27-14/h1-2,7,10-11H,3-6,8-9,12H2,(H,20,21,22,23)/p+1
InChIKeyJMNBPMMKNLJGGM-UHFFFAOYSA-O
MW413.48 g/mol
LogP0.10
Rot. Bonds5

About 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(7H-purin-6-ylsulfanyl)ethanone

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(7H-purin-6-ylsulfanyl)ethanone (PubChem CID 7213952) has the molecular formula C19H21N6O3S+ and a molecular weight of 413.48 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(7H-purin-6-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(7H-purin-6-ylsulfanyl)ethanone
PubChem CID7213952
Molecular FormulaC19H21N6O3S+
Molecular Weight413.48 g/mol
Exact Mass413.14
IUPAC Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(7H-purin-6-ylsulfanyl)ethanone
SMILESO=C(CSc1ncnc2nc[nH]c12)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H20N6O3S/c26-16(9-29-19-17-18(21-10-20-17)22-11-23-19)25-5-3-24(4-6-25)8-13-1-2-14-15(7-13)28-12-27-14/h1-2,7,10-11H,3-6,8-9,12H2,(H,20,21,22,23)/p+1
InChIKeyJMNBPMMKNLJGGM-UHFFFAOYSA-O
XLogP0.10
TPSA97.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(7H-purin-6-ylsulfanyl)ethanone with MolForge

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Related Compounds

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 7310180
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone
CID 8558048
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(1,2-oxazol-5-yl)methanone
CID 9284556
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-phenylphenoxy)ethanone
CID 2530849
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium
CID 8921763
3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one
CID 2079949
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(5-methylfuran-2-yl)methanone
CID 4746192
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(4-propan-2-ylphenyl)methanone
CID 4748705
4-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)piperazin-4-ium-1-carboxamide
CID 6964019
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium
CID 8906548
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone
CID 9226313
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-pyridin-3-ylmethanone
CID 3318786

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(7H-purin-6-ylsulfanyl)ethanone?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(7H-purin-6-ylsulfanyl)ethanone (CID 7213952) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(7H-purin-6-ylsulfanyl)ethanone.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(7H-purin-6-ylsulfanyl)ethanone?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(7H-purin-6-ylsulfanyl)ethanone is O=C(CSc1ncnc2nc[nH]c12)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(7H-purin-6-ylsulfanyl)ethanone?
The InChIKey is JMNBPMMKNLJGGM-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20N6O3S/c26-16(9-29-19-17-18(21-10-20-17)22-11-23-19)25-5-3-24(4-6-25)8-13-1-2-14-15(7-13)28-12-27-14/h1-2,7,10-11H,3-6,8-9,12H2,(H,20,21,22,23)/p+1.
What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(7H-purin-6-ylsulfanyl)ethanone?
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(7H-purin-6-ylsulfanyl)ethanone has a molecular weight of 413.48 g/mol, XLogP of 0.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(7H-purin-6-ylsulfanyl)ethanone is sourced from PubChem (CID 7213952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).