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

C22H26N2O3S — CID 8786919

IUPAC1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,4-dimethylphenyl)sulfanylethanone
SMILESCc1ccc(SCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C)c1
InChIInChI=1S/C22H26N2O3S/c1-16-3-6-21(17(2)11-16)28-14-22(25)24-9-7-23(8-10-24)13-18-4-5-19-20(12-18)27-15-26-19/h3-6,11-12H,7-10,13-15H2,1-2H3
InChIKeyOGKBCEJNCSSDOL-UHFFFAOYSA-N
MW398.53 g/mol
LogP3.47
Rot. Bonds5

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

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,4-dimethylphenyl)sulfanylethanone (PubChem CID 8786919) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,4-dimethylphenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,4-dimethylphenyl)sulfanylethanone
PubChem CID8786919
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,4-dimethylphenyl)sulfanylethanone
SMILESCc1ccc(SCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C)c1
InChIInChI=1S/C22H26N2O3S/c1-16-3-6-21(17(2)11-16)28-14-22(25)24-9-7-23(8-10-24)13-18-4-5-19-20(12-18)27-15-26-19/h3-6,11-12H,7-10,13-15H2,1-2H3
InChIKeyOGKBCEJNCSSDOL-UHFFFAOYSA-N
XLogP3.47
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 4807041
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(2,4-dimethylphenyl)methanesulfonamide
CID 126034634
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)ethanone
CID 2936175
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-methoxy-5-methylanilino)ethanone
CID 109003969
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,5-dimethylphenyl)-2-oxoacetamide
CID 44902729
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(4-fluorophenyl)methylsulfanyl]ethanone
CID 17460963
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxo-N-(2,4,6-trimethylphenyl)acetamide
CID 44902587
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]hexan-1-one
CID 3309155
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
CID 26011736
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,5-dimethylphenoxy)butan-1-one
CID 92672498
4-(1,3-benzodioxol-5-ylmethyl)-N-[(E)-2-(4-methylphenyl)ethenyl]piperazine-1-carboxamide
CID 108907477
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-(2-methylphenyl)butan-1-one
CID 110413622

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,4-dimethylphenyl)sulfanylethanone?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,4-dimethylphenyl)sulfanylethanone (CID 8786919) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,4-dimethylphenyl)sulfanylethanone.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,4-dimethylphenyl)sulfanylethanone?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,4-dimethylphenyl)sulfanylethanone is Cc1ccc(SCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C)c1.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,4-dimethylphenyl)sulfanylethanone?
The InChIKey is OGKBCEJNCSSDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-16-3-6-21(17(2)11-16)28-14-22(25)24-9-7-23(8-10-24)13-18-4-5-19-20(12-18)27-15-26-19/h3-6,11-12H,7-10,13-15H2,1-2H3.
What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,4-dimethylphenyl)sulfanylethanone?
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,4-dimethylphenyl)sulfanylethanone has a molecular weight of 398.53 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,4-dimethylphenyl)sulfanylethanone is sourced from PubChem (CID 8786919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).