1-[2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone

C21H25N5O2S — CID 45206747

IUPAC1-[2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone
SMILESCc1nnc2ccc(SCC(=O)N3CCCCC3CCc3ccc(O)cc3)nn12
InChIInChI=1S/C21H25N5O2S/c1-15-22-23-19-11-12-20(24-26(15)19)29-14-21(28)25-13-3-2-4-17(25)8-5-16-6-9-18(27)10-7-16/h6-7,9-12,17,27H,2-5,8,13-14H2,1H3
InChIKeyKSQFZEBXUZIXOW-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.24
Rot. Bonds6

About 1-[2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone

1-[2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone (PubChem CID 45206747) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is 1-[2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone
PubChem CID45206747
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name1-[2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone
SMILESCc1nnc2ccc(SCC(=O)N3CCCCC3CCc3ccc(O)cc3)nn12
InChIInChI=1S/C21H25N5O2S/c1-15-22-23-19-11-12-20(24-26(15)19)29-14-21(28)25-13-3-2-4-17(25)8-5-16-6-9-18(27)10-7-16/h6-7,9-12,17,27H,2-5,8,13-14H2,1H3
InChIKeyKSQFZEBXUZIXOW-UHFFFAOYSA-N
XLogP3.24
TPSA83.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone with MolForge

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Related Compounds

1-[(2R)-2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 96573249
[(2R)-2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 97139701
1-[2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-2-pyridin-3-ylethanone
CID 46988256
2-methoxyethyl 2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carboxylate
CID 56913114
3-methyl-6-[2-(2-phenylethyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 133406852
1-[(2S)-2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 96580901
(4-ethyl-2-methyl-1,3-thiazol-5-yl)-[2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]methanone
CID 70757893
(1-cyclohexyltriazol-4-yl)-[(2S)-2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]methanone
CID 42346388
1-[3-[2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
CID 46990239
1-[(2S)-2-ethylpiperidin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 51916299
[2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-(8-methylimidazo[1,2-a]pyridin-2-yl)methanone
CID 46990595
1-[2-(2-phenylethyl)piperidin-1-yl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)ethanone
CID 70761103

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone?
The IUPAC name of 1-[2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone (CID 45206747) is 1-[2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone is Cc1nnc2ccc(SCC(=O)N3CCCCC3CCc3ccc(O)cc3)nn12.
What is the InChIKey of 1-[2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone?
The InChIKey is KSQFZEBXUZIXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-15-22-23-19-11-12-20(24-26(15)19)29-14-21(28)25-13-3-2-4-17(25)8-5-16-6-9-18(27)10-7-16/h6-7,9-12,17,27H,2-5,8,13-14H2,1H3.
What are the key properties of 1-[2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone?
1-[2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone has a molecular weight of 411.53 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone is sourced from PubChem (CID 45206747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).