2-[6-[4-(3-chlorophenyl)piperazin-1-yl]pyridazin-3-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide

C21H26ClN5O2S — CID 53109026

IUPAC2-[6-[4-(3-chlorophenyl)piperazin-1-yl]pyridazin-3-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CSc1ccc(N2CCN(c3cccc(Cl)c3)CC2)nn1)NCC1CCCO1
InChIInChI=1S/C21H26ClN5O2S/c22-16-3-1-4-17(13-16)26-8-10-27(11-9-26)19-6-7-21(25-24-19)30-15-20(28)23-14-18-5-2-12-29-18/h1,3-4,6-7,13,18H,2,5,8-12,14-15H2,(H,23,28)
InChIKeyYPWKZNOBIOPXEN-UHFFFAOYSA-N
MW447.99 g/mol
LogP2.84
Rot. Bonds7

About 2-[6-[4-(3-chlorophenyl)piperazin-1-yl]pyridazin-3-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide

2-[6-[4-(3-chlorophenyl)piperazin-1-yl]pyridazin-3-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 53109026) has the molecular formula C21H26ClN5O2S and a molecular weight of 447.99 g/mol. Its IUPAC name is 2-[6-[4-(3-chlorophenyl)piperazin-1-yl]pyridazin-3-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[6-[4-(3-chlorophenyl)piperazin-1-yl]pyridazin-3-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
PubChem CID53109026
Molecular FormulaC21H26ClN5O2S
Molecular Weight447.99 g/mol
Exact Mass447.15
IUPAC Name2-[6-[4-(3-chlorophenyl)piperazin-1-yl]pyridazin-3-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CSc1ccc(N2CCN(c3cccc(Cl)c3)CC2)nn1)NCC1CCCO1
InChIInChI=1S/C21H26ClN5O2S/c22-16-3-1-4-17(13-16)26-8-10-27(11-9-26)19-6-7-21(25-24-19)30-15-20(28)23-14-18-5-2-12-29-18/h1,3-4,6-7,13,18H,2,5,8-12,14-15H2,(H,23,28)
InChIKeyYPWKZNOBIOPXEN-UHFFFAOYSA-N
XLogP2.84
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.99
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(3-chlorophenyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)cyclopropane-1-carboxamide
CID 108973265
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone
CID 108994268
2-[6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 95093427
N-[[(2R)-oxolan-2-yl]methyl]-2-[6-(2,4,5-trimethylphenyl)pyridazin-3-yl]sulfanylacetamide
CID 7673113
N-[(4-chlorophenyl)methyl]-2-[6-(4-phenylpiperazin-1-yl)pyridazin-3-yl]sulfanylacetamide
CID 53108909
2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7502715
2-[6-(2,4-dimethylphenyl)pyridazin-3-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7672766
3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-(oxolan-2-ylmethyl)propanamide
CID 108943652
2-[6-(4-ethylphenyl)pyridazin-3-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7206133
N-[[(2S)-oxolan-2-yl]methyl]-2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 7099267
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2096628
3-(3-chlorophenyl)-N-(oxolan-2-ylmethyl)propanamide
CID 19237283

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(3-chlorophenyl)piperazin-1-yl]pyridazin-3-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[6-[4-(3-chlorophenyl)piperazin-1-yl]pyridazin-3-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide (CID 53109026) is 2-[6-[4-(3-chlorophenyl)piperazin-1-yl]pyridazin-3-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[6-[4-(3-chlorophenyl)piperazin-1-yl]pyridazin-3-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[6-[4-(3-chlorophenyl)piperazin-1-yl]pyridazin-3-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide is O=C(CSc1ccc(N2CCN(c3cccc(Cl)c3)CC2)nn1)NCC1CCCO1.
What is the InChIKey of 2-[6-[4-(3-chlorophenyl)piperazin-1-yl]pyridazin-3-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is YPWKZNOBIOPXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O2S/c22-16-3-1-4-17(13-16)26-8-10-27(11-9-26)19-6-7-21(25-24-19)30-15-20(28)23-14-18-5-2-12-29-18/h1,3-4,6-7,13,18H,2,5,8-12,14-15H2,(H,23,28).
What are the key properties of 2-[6-[4-(3-chlorophenyl)piperazin-1-yl]pyridazin-3-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
2-[6-[4-(3-chlorophenyl)piperazin-1-yl]pyridazin-3-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 447.99 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(3-chlorophenyl)piperazin-1-yl]pyridazin-3-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 53109026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).