[(3R)-1-[6-(3,4-dimethylphenyl)pyridazin-3-yl]piperidin-3-yl]-thiomorpholin-4-ylmethanone

C22H28N4OS — CID 95795097

IUPAC[(3R)-1-[6-(3,4-dimethylphenyl)pyridazin-3-yl]piperidin-3-yl]-thiomorpholin-4-ylmethanone
SMILESCc1ccc(-c2ccc(N3CCC[C@@H](C(=O)N4CCSCC4)C3)nn2)cc1C
InChIInChI=1S/C22H28N4OS/c1-16-5-6-18(14-17(16)2)20-7-8-21(24-23-20)26-9-3-4-19(15-26)22(27)25-10-12-28-13-11-25/h5-8,14,19H,3-4,9-13,15H2,1-2H3/t19-/m1/s1
InChIKeyKLVDORCQRZFTPX-LJQANCHMSA-N
MW396.56 g/mol
LogP3.55
Rot. Bonds3

About [(3R)-1-[6-(3,4-dimethylphenyl)pyridazin-3-yl]piperidin-3-yl]-thiomorpholin-4-ylmethanone

[(3R)-1-[6-(3,4-dimethylphenyl)pyridazin-3-yl]piperidin-3-yl]-thiomorpholin-4-ylmethanone (PubChem CID 95795097) has the molecular formula C22H28N4OS and a molecular weight of 396.56 g/mol. Its IUPAC name is [(3R)-1-[6-(3,4-dimethylphenyl)pyridazin-3-yl]piperidin-3-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[(3R)-1-[6-(3,4-dimethylphenyl)pyridazin-3-yl]piperidin-3-yl]-thiomorpholin-4-ylmethanone
PubChem CID95795097
Molecular FormulaC22H28N4OS
Molecular Weight396.56 g/mol
Exact Mass396.20
IUPAC Name[(3R)-1-[6-(3,4-dimethylphenyl)pyridazin-3-yl]piperidin-3-yl]-thiomorpholin-4-ylmethanone
SMILESCc1ccc(-c2ccc(N3CCC[C@@H](C(=O)N4CCSCC4)C3)nn2)cc1C
InChIInChI=1S/C22H28N4OS/c1-16-5-6-18(14-17(16)2)20-7-8-21(24-23-20)26-9-3-4-19(15-26)22(27)25-10-12-28-13-11-25/h5-8,14,19H,3-4,9-13,15H2,1-2H3/t19-/m1/s1
InChIKeyKLVDORCQRZFTPX-LJQANCHMSA-N
XLogP3.55
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-1-[6-(4-methylphenyl)pyridazin-3-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 93055749
(3S)-1-[6-(3,4-dimethylphenyl)pyridazin-3-yl]-N-propan-2-ylpiperidine-3-carboxamide
CID 95055554
N-butyl-1-[6-(3,4-dimethylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 53056953
1-[6-(3,4-dimethylphenyl)pyridazin-3-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 53056955
1-[6-(3,4-dimethylphenyl)pyridazin-3-yl]-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 53056954
(4-methylpiperidin-1-yl)-[1-(6-phenylpyridazin-3-yl)piperidin-3-yl]methanone
CID 53025387
(3R)-N-(5-chloro-2,4-dimethoxyphenyl)-1-[6-(3,4-dimethylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 97414234
(4-hydroxypiperidin-1-yl)-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methanone
CID 121118558
[1-(6-methylpyrazin-2-yl)piperidin-3-yl]-thiomorpholin-4-ylmethanone
CID 155799937
1-[1-(6-methylpyridazin-3-yl)piperidine-3-carbonyl]piperidine-4-carboxamide
CID 121118396
methyl 1-[6-(4-methoxyphenyl)pyridazin-3-yl]piperidine-3-carboxylate
CID 108773382
(3S)-N-cyclopropyl-1-[6-(4-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 93055724

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[6-(3,4-dimethylphenyl)pyridazin-3-yl]piperidin-3-yl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [(3R)-1-[6-(3,4-dimethylphenyl)pyridazin-3-yl]piperidin-3-yl]-thiomorpholin-4-ylmethanone (CID 95795097) is [(3R)-1-[6-(3,4-dimethylphenyl)pyridazin-3-yl]piperidin-3-yl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [(3R)-1-[6-(3,4-dimethylphenyl)pyridazin-3-yl]piperidin-3-yl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [(3R)-1-[6-(3,4-dimethylphenyl)pyridazin-3-yl]piperidin-3-yl]-thiomorpholin-4-ylmethanone is Cc1ccc(-c2ccc(N3CCC[C@@H](C(=O)N4CCSCC4)C3)nn2)cc1C.
What is the InChIKey of [(3R)-1-[6-(3,4-dimethylphenyl)pyridazin-3-yl]piperidin-3-yl]-thiomorpholin-4-ylmethanone?
The InChIKey is KLVDORCQRZFTPX-LJQANCHMSA-N. The full InChI is InChI=1S/C22H28N4OS/c1-16-5-6-18(14-17(16)2)20-7-8-21(24-23-20)26-9-3-4-19(15-26)22(27)25-10-12-28-13-11-25/h5-8,14,19H,3-4,9-13,15H2,1-2H3/t19-/m1/s1.
What are the key properties of [(3R)-1-[6-(3,4-dimethylphenyl)pyridazin-3-yl]piperidin-3-yl]-thiomorpholin-4-ylmethanone?
[(3R)-1-[6-(3,4-dimethylphenyl)pyridazin-3-yl]piperidin-3-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 396.56 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[6-(3,4-dimethylphenyl)pyridazin-3-yl]piperidin-3-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 95795097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).