[(3S)-1-(6-chloropyridazin-3-yl)piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

C15H22ClN5O3S — CID 94178167

IUPAC[(3S)-1-(6-chloropyridazin-3-yl)piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)[C@H]2CCCN(c3ccc(Cl)nn3)C2)CC1
InChIInChI=1S/C15H22ClN5O3S/c1-25(23,24)21-9-7-19(8-10-21)15(22)12-3-2-6-20(11-12)14-5-4-13(16)17-18-14/h4-5,12H,2-3,6-11H2,1H3/t12-/m0/s1
InChIKeyHSFOAWQSUBEKFQ-LBPRGKRZSA-N
MW387.89 g/mol
LogP0.45
Rot. Bonds3

About [(3S)-1-(6-chloropyridazin-3-yl)piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

[(3S)-1-(6-chloropyridazin-3-yl)piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 94178167) has the molecular formula C15H22ClN5O3S and a molecular weight of 387.89 g/mol. Its IUPAC name is [(3S)-1-(6-chloropyridazin-3-yl)piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(3S)-1-(6-chloropyridazin-3-yl)piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID94178167
Molecular FormulaC15H22ClN5O3S
Molecular Weight387.89 g/mol
Exact Mass387.11
IUPAC Name[(3S)-1-(6-chloropyridazin-3-yl)piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)[C@H]2CCCN(c3ccc(Cl)nn3)C2)CC1
InChIInChI=1S/C15H22ClN5O3S/c1-25(23,24)21-9-7-19(8-10-21)15(22)12-3-2-6-20(11-12)14-5-4-13(16)17-18-14/h4-5,12H,2-3,6-11H2,1H3/t12-/m0/s1
InChIKeyHSFOAWQSUBEKFQ-LBPRGKRZSA-N
XLogP0.45
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R)-1-(6-chloropyridazin-3-yl)piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 96557217
[(3R)-1-(6-chloropyridazin-3-yl)piperidin-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 96557517
[(3S)-1-(6-chloropyridazin-3-yl)piperidin-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 96557518
(4-methylsulfonyl-1,4-diazepan-1-yl)-[(3R)-1-pyridin-2-ylpiperidin-3-yl]methanone
CID 97433997
3-chloro-6-(4-methylsulfonylpiperazin-1-yl)pyridazine
CID 55025868
[(3S)-1-(4,6-dimethylpyrimidin-2-yl)piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 96558801
[1-(4,6-dimethylpyrimidin-2-yl)piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 71701318
[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone
CID 75361395
(4-hydroxypiperidin-1-yl)-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methanone
CID 121118558
[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 56764970
1-[1-(6-methylpyridazin-3-yl)piperidine-3-carbonyl]piperidine-4-carboxamide
CID 121118396
[(3R)-1-[6-(4-methylphenyl)pyridazin-3-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 93055749

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(6-chloropyridazin-3-yl)piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [(3S)-1-(6-chloropyridazin-3-yl)piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 94178167) is [(3S)-1-(6-chloropyridazin-3-yl)piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [(3S)-1-(6-chloropyridazin-3-yl)piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [(3S)-1-(6-chloropyridazin-3-yl)piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is CS(=O)(=O)N1CCN(C(=O)[C@H]2CCCN(c3ccc(Cl)nn3)C2)CC1.
What is the InChIKey of [(3S)-1-(6-chloropyridazin-3-yl)piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is HSFOAWQSUBEKFQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22ClN5O3S/c1-25(23,24)21-9-7-19(8-10-21)15(22)12-3-2-6-20(11-12)14-5-4-13(16)17-18-14/h4-5,12H,2-3,6-11H2,1H3/t12-/m0/s1.
What are the key properties of [(3S)-1-(6-chloropyridazin-3-yl)piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
[(3S)-1-(6-chloropyridazin-3-yl)piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 387.89 g/mol, XLogP of 0.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(6-chloropyridazin-3-yl)piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 94178167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).