1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone

C25H26N4O3S — CID 1267907

IUPAC1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone
SMILESCC(=O)c1c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc(=S)n(-c2ccccc2)c1C
InChIInChI=1S/C25H26N4O3S/c1-17-23(18(2)30)24(26-25(33)29(17)20-6-4-3-5-7-20)28-12-10-27(11-13-28)15-19-8-9-21-22(14-19)32-16-31-21/h3-9,14H,10-13,15-16H2,1-2H3
InChIKeyWEZXLPMBADUXLF-UHFFFAOYSA-N
MW462.58 g/mol
LogP4.16
Rot. Bonds5

About 1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone

1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone (PubChem CID 1267907) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is 1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone
PubChem CID1267907
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC Name1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone
SMILESCC(=O)c1c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc(=S)n(-c2ccccc2)c1C
InChIInChI=1S/C25H26N4O3S/c1-17-23(18(2)30)24(26-25(33)29(17)20-6-4-3-5-7-20)28-12-10-27(11-13-28)15-19-8-9-21-22(14-19)32-16-31-21/h3-9,14H,10-13,15-16H2,1-2H3
InChIKeyWEZXLPMBADUXLF-UHFFFAOYSA-N
XLogP4.16
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone (CID 1267907) is 1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone is CC(=O)c1c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc(=S)n(-c2ccccc2)c1C.
What is the InChIKey of 1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone?
The InChIKey is WEZXLPMBADUXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-17-23(18(2)30)24(26-25(33)29(17)20-6-4-3-5-7-20)28-12-10-27(11-13-28)15-19-8-9-21-22(14-19)32-16-31-21/h3-9,14H,10-13,15-16H2,1-2H3.
What are the key properties of 1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone?
1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone has a molecular weight of 462.58 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone is sourced from PubChem (CID 1267907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).