2-[6-(4-benzylpiperidin-1-yl)pyridazin-3-yl]-2-(4-chlorophenyl)ethanethioamide

C24H25ClN4S — CID 42624830

IUPAC2-[6-(4-benzylpiperidin-1-yl)pyridazin-3-yl]-2-(4-chlorophenyl)ethanethioamide
SMILESNC(=S)C(c1ccc(Cl)cc1)c1ccc(N2CCC(Cc3ccccc3)CC2)nn1
InChIInChI=1S/C24H25ClN4S/c25-20-8-6-19(7-9-20)23(24(26)30)21-10-11-22(28-27-21)29-14-12-18(13-15-29)16-17-4-2-1-3-5-17/h1-11,18,23H,12-16H2,(H2,26,30)
InChIKeyJSVLVXYSVPJMBZ-UHFFFAOYSA-N
MW437.01 g/mol
LogP5.01
Rot. Bonds6

About 2-[6-(4-benzylpiperidin-1-yl)pyridazin-3-yl]-2-(4-chlorophenyl)ethanethioamide

2-[6-(4-benzylpiperidin-1-yl)pyridazin-3-yl]-2-(4-chlorophenyl)ethanethioamide (PubChem CID 42624830) has the molecular formula C24H25ClN4S and a molecular weight of 437.01 g/mol. Its IUPAC name is 2-[6-(4-benzylpiperidin-1-yl)pyridazin-3-yl]-2-(4-chlorophenyl)ethanethioamide.

Molecular Properties

Compound Name2-[6-(4-benzylpiperidin-1-yl)pyridazin-3-yl]-2-(4-chlorophenyl)ethanethioamide
PubChem CID42624830
Molecular FormulaC24H25ClN4S
Molecular Weight437.01 g/mol
Exact Mass436.15
IUPAC Name2-[6-(4-benzylpiperidin-1-yl)pyridazin-3-yl]-2-(4-chlorophenyl)ethanethioamide
SMILESNC(=S)C(c1ccc(Cl)cc1)c1ccc(N2CCC(Cc3ccccc3)CC2)nn1
InChIInChI=1S/C24H25ClN4S/c25-20-8-6-19(7-9-20)23(24(26)30)21-10-11-22(28-27-21)29-14-12-18(13-15-29)16-17-4-2-1-3-5-17/h1-11,18,23H,12-16H2,(H2,26,30)
InChIKeyJSVLVXYSVPJMBZ-UHFFFAOYSA-N
XLogP5.01
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.01
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-benzylpiperidin-1-yl)-6-(chloromethyl)pyridazine
CID 61255755
N-[3-(4-benzylpiperidin-1-yl)propyl]-2,2-bis(4-chlorophenyl)acetamide
CID 122188500
6-[4-[(4-propan-2-ylphenyl)methyl]piperidin-1-yl]pyridazine-3-carboxamide
CID 133473201
N-[6-(4-benzylpiperidin-1-yl)pyridazin-3-yl]-2-methylpropanamide
CID 113044874
6-(4-benzylpiperidin-1-yl)-N-pyridin-2-ylpyridazine-3-carboxamide
CID 121028359
5-(4-benzylpiperidin-1-yl)-N-[(4-chlorophenyl)methyl]-1,2,4-triazin-3-amine
CID 112950640
6-(4-benzylpiperidin-1-yl)-N-pyrimidin-2-ylpyridazine-3-carboxamide
CID 121028453
6-(4-benzylpiperidin-1-yl)-N-cyclohexylpyridazine-3-carboxamide
CID 121028303
2-(4-benzylpiperidin-1-yl)-6-chloropyridin-4-amine
CID 104918666
methyl N-[6-(4-benzylpiperidin-1-yl)pyridazin-3-yl]carbamate
CID 113044887
5-(4-benzylpiperidin-1-yl)-3-chloropyridazine
CID 114478453
2-(4-benzylpiperidin-1-yl)-5-(chloromethyl)pyridine
CID 61255545

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-benzylpiperidin-1-yl)pyridazin-3-yl]-2-(4-chlorophenyl)ethanethioamide?
The IUPAC name of 2-[6-(4-benzylpiperidin-1-yl)pyridazin-3-yl]-2-(4-chlorophenyl)ethanethioamide (CID 42624830) is 2-[6-(4-benzylpiperidin-1-yl)pyridazin-3-yl]-2-(4-chlorophenyl)ethanethioamide.
What is the SMILES notation for 2-[6-(4-benzylpiperidin-1-yl)pyridazin-3-yl]-2-(4-chlorophenyl)ethanethioamide?
The canonical SMILES for 2-[6-(4-benzylpiperidin-1-yl)pyridazin-3-yl]-2-(4-chlorophenyl)ethanethioamide is NC(=S)C(c1ccc(Cl)cc1)c1ccc(N2CCC(Cc3ccccc3)CC2)nn1.
What is the InChIKey of 2-[6-(4-benzylpiperidin-1-yl)pyridazin-3-yl]-2-(4-chlorophenyl)ethanethioamide?
The InChIKey is JSVLVXYSVPJMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4S/c25-20-8-6-19(7-9-20)23(24(26)30)21-10-11-22(28-27-21)29-14-12-18(13-15-29)16-17-4-2-1-3-5-17/h1-11,18,23H,12-16H2,(H2,26,30).
What are the key properties of 2-[6-(4-benzylpiperidin-1-yl)pyridazin-3-yl]-2-(4-chlorophenyl)ethanethioamide?
2-[6-(4-benzylpiperidin-1-yl)pyridazin-3-yl]-2-(4-chlorophenyl)ethanethioamide has a molecular weight of 437.01 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-benzylpiperidin-1-yl)pyridazin-3-yl]-2-(4-chlorophenyl)ethanethioamide is sourced from PubChem (CID 42624830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).