6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-N,N-dimethylpyridazin-4-amine

C19H25N5O4S — CID 122342832

IUPAC6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-N,N-dimethylpyridazin-4-amine
SMILESCN(C)c1cnnc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c1
InChIInChI=1S/C19H25N5O4S/c1-22(2)15-12-19(21-20-14-15)23-6-8-24(9-7-23)29(25,26)16-4-5-17-18(13-16)28-11-3-10-27-17/h4-5,12-14H,3,6-11H2,1-2H3
InChIKeyYDCDECBJTNMXOE-UHFFFAOYSA-N
MW419.51 g/mol
LogP1.21
Rot. Bonds4

About 6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-N,N-dimethylpyridazin-4-amine

6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-N,N-dimethylpyridazin-4-amine (PubChem CID 122342832) has the molecular formula C19H25N5O4S and a molecular weight of 419.51 g/mol. Its IUPAC name is 6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-N,N-dimethylpyridazin-4-amine.

Molecular Properties

Compound Name6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-N,N-dimethylpyridazin-4-amine
PubChem CID122342832
Molecular FormulaC19H25N5O4S
Molecular Weight419.51 g/mol
Exact Mass419.16
IUPAC Name6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-N,N-dimethylpyridazin-4-amine
SMILESCN(C)c1cnnc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c1
InChIInChI=1S/C19H25N5O4S/c1-22(2)15-12-19(21-20-14-15)23-6-8-24(9-7-23)29(25,26)16-4-5-17-18(13-16)28-11-3-10-27-17/h4-5,12-14H,3,6-11H2,1-2H3
InChIKeyYDCDECBJTNMXOE-UHFFFAOYSA-N
XLogP1.21
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-N,N-dimethylpyridazin-4-amine with MolForge

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Related Compounds

4-[6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]pyridazin-4-yl]morpholine
CID 122355511
N,N-dimethyl-6-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyridazin-4-amine
CID 91968763
6-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-N,N-dimethylpyridazin-4-amine
CID 71807510
3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyridazine
CID 122336539
1-[6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]pyridazin-3-yl]azepane
CID 122335094
4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-piperidin-1-ylpyrimidine
CID 122343154
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-pyridin-2-ylpiperazine
CID 55346773
6-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-N,N-dimethylpyridazin-4-amine
CID 91968767
4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine
CID 122343946
4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-methoxy-2-methylpyrimidine
CID 122332455
6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N,N,2-trimethylpyrimidin-4-amine
CID 50748470
4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-methyl-6-pyrrol-1-ylpyrimidine
CID 122342549

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-N,N-dimethylpyridazin-4-amine?
The IUPAC name of 6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-N,N-dimethylpyridazin-4-amine (CID 122342832) is 6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-N,N-dimethylpyridazin-4-amine.
What is the SMILES notation for 6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-N,N-dimethylpyridazin-4-amine?
The canonical SMILES for 6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-N,N-dimethylpyridazin-4-amine is CN(C)c1cnnc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c1.
What is the InChIKey of 6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-N,N-dimethylpyridazin-4-amine?
The InChIKey is YDCDECBJTNMXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O4S/c1-22(2)15-12-19(21-20-14-15)23-6-8-24(9-7-23)29(25,26)16-4-5-17-18(13-16)28-11-3-10-27-17/h4-5,12-14H,3,6-11H2,1-2H3.
What are the key properties of 6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-N,N-dimethylpyridazin-4-amine?
6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-N,N-dimethylpyridazin-4-amine has a molecular weight of 419.51 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-N,N-dimethylpyridazin-4-amine is sourced from PubChem (CID 122342832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).