3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazine 6,6-dioxide

C18H21ClN4O2S — CID 166601245

IUPAC3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazine 6,6-dioxide
SMILESO=S1(=O)CCc2nnc(N3CCN(Cc4ccc(Cl)cc4)CC3)cc2C1
InChIInChI=1S/C18H21ClN4O2S/c19-16-3-1-14(2-4-16)12-22-6-8-23(9-7-22)18-11-15-13-26(24,25)10-5-17(15)20-21-18/h1-4,11H,5-10,12-13H2
InChIKeyUEXMMZVFWDOVDR-UHFFFAOYSA-N
MW392.91 g/mol
LogP1.92
Rot. Bonds3

About 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazine 6,6-dioxide

3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazine 6,6-dioxide (PubChem CID 166601245) has the molecular formula C18H21ClN4O2S and a molecular weight of 392.91 g/mol. Its IUPAC name is 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazine 6,6-dioxide.

Molecular Properties

Compound Name3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazine 6,6-dioxide
PubChem CID166601245
Molecular FormulaC18H21ClN4O2S
Molecular Weight392.91 g/mol
Exact Mass392.11
IUPAC Name3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazine 6,6-dioxide
SMILESO=S1(=O)CCc2nnc(N3CCN(Cc4ccc(Cl)cc4)CC3)cc2C1
InChIInChI=1S/C18H21ClN4O2S/c19-16-3-1-14(2-4-16)12-22-6-8-23(9-7-22)18-11-15-13-26(24,25)10-5-17(15)20-21-18/h1-4,11H,5-10,12-13H2
InChIKeyUEXMMZVFWDOVDR-UHFFFAOYSA-N
XLogP1.92
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazine 6,6-dioxide with MolForge

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Related Compounds

3-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine
CID 122281509
3-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazine 6,6-dioxide
CID 166601704
2-(4-chlorophenyl)-1-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]ethanone
CID 122281075
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-pyrrolidin-1-ylpyrimidine
CID 154575798
6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N,N-dimethylpyridazin-3-amine
CID 154575777
N-[1-(6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-yl)piperidin-4-yl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 126889915
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]quinoline;hydrobromide
CID 22468029
(E)-3-(4-chlorophenyl)-1-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]prop-2-en-1-one
CID 122281358
(2,5-dichlorophenyl)-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]methanone
CID 122281052
2-[2-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126915147
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine
CID 154575792
4-[6-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]pyridazin-3-yl]morpholine
CID 154580855

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazine 6,6-dioxide?
The IUPAC name of 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazine 6,6-dioxide (CID 166601245) is 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazine 6,6-dioxide.
What is the SMILES notation for 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazine 6,6-dioxide?
The canonical SMILES for 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazine 6,6-dioxide is O=S1(=O)CCc2nnc(N3CCN(Cc4ccc(Cl)cc4)CC3)cc2C1.
What is the InChIKey of 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazine 6,6-dioxide?
The InChIKey is UEXMMZVFWDOVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O2S/c19-16-3-1-14(2-4-16)12-22-6-8-23(9-7-22)18-11-15-13-26(24,25)10-5-17(15)20-21-18/h1-4,11H,5-10,12-13H2.
What are the key properties of 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazine 6,6-dioxide?
3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazine 6,6-dioxide has a molecular weight of 392.91 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazine 6,6-dioxide is sourced from PubChem (CID 166601245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).