N-[[1-[3-(4-acetylpiperazin-1-yl)sulfonylpropyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C24H36N4O6S — CID 21268031

IUPACN-[[1-[3-(4-acetylpiperazin-1-yl)sulfonylpropyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCC(=O)N1CCN(S(=O)(=O)CCCN2CCC(CNC(=O)c3cccc4c3OCCO4)CC2)CC1
InChIInChI=1S/C24H36N4O6S/c1-19(29)27-11-13-28(14-12-27)35(31,32)17-3-8-26-9-6-20(7-10-26)18-25-24(30)21-4-2-5-22-23(21)34-16-15-33-22/h2,4-5,20H,3,6-18H2,1H3,(H,25,30)
InChIKeyNZJGJTYYIDLYKN-UHFFFAOYSA-N
MW508.64 g/mol
LogP0.78
Rot. Bonds8

About N-[[1-[3-(4-acetylpiperazin-1-yl)sulfonylpropyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

N-[[1-[3-(4-acetylpiperazin-1-yl)sulfonylpropyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 21268031) has the molecular formula C24H36N4O6S and a molecular weight of 508.64 g/mol. Its IUPAC name is N-[[1-[3-(4-acetylpiperazin-1-yl)sulfonylpropyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound NameN-[[1-[3-(4-acetylpiperazin-1-yl)sulfonylpropyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID21268031
Molecular FormulaC24H36N4O6S
Molecular Weight508.64 g/mol
Exact Mass508.24
IUPAC NameN-[[1-[3-(4-acetylpiperazin-1-yl)sulfonylpropyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCC(=O)N1CCN(S(=O)(=O)CCCN2CCC(CNC(=O)c3cccc4c3OCCO4)CC2)CC1
InChIInChI=1S/C24H36N4O6S/c1-19(29)27-11-13-28(14-12-27)35(31,32)17-3-8-26-9-6-20(7-10-26)18-25-24(30)21-4-2-5-22-23(21)34-16-15-33-22/h2,4-5,20H,3,6-18H2,1H3,(H,25,30)
InChIKeyNZJGJTYYIDLYKN-UHFFFAOYSA-N
XLogP0.78
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.64
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[1-[3-(4-acetylpiperazin-1-yl)sulfonylpropyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-(4-acetylpiperazin-1-yl)sulfonylpropyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of N-[[1-[3-(4-acetylpiperazin-1-yl)sulfonylpropyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 21268031) is N-[[1-[3-(4-acetylpiperazin-1-yl)sulfonylpropyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for N-[[1-[3-(4-acetylpiperazin-1-yl)sulfonylpropyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for N-[[1-[3-(4-acetylpiperazin-1-yl)sulfonylpropyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is CC(=O)N1CCN(S(=O)(=O)CCCN2CCC(CNC(=O)c3cccc4c3OCCO4)CC2)CC1.
What is the InChIKey of N-[[1-[3-(4-acetylpiperazin-1-yl)sulfonylpropyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is NZJGJTYYIDLYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O6S/c1-19(29)27-11-13-28(14-12-27)35(31,32)17-3-8-26-9-6-20(7-10-26)18-25-24(30)21-4-2-5-22-23(21)34-16-15-33-22/h2,4-5,20H,3,6-18H2,1H3,(H,25,30).
What are the key properties of N-[[1-[3-(4-acetylpiperazin-1-yl)sulfonylpropyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
N-[[1-[3-(4-acetylpiperazin-1-yl)sulfonylpropyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 508.64 g/mol, XLogP of 0.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-(4-acetylpiperazin-1-yl)sulfonylpropyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 21268031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).