2-methyl-3-[(2R)-1-(4-methylsulfonylphenyl)-4-piperidin-4-ylpiperidin-2-yl]pyrazine

C22H30N4O2S — CID 69042843

IUPAC2-methyl-3-[(2R)-1-(4-methylsulfonylphenyl)-4-piperidin-4-ylpiperidin-2-yl]pyrazine
SMILESCc1nccnc1[C@H]1CC(C2CCNCC2)CCN1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C22H30N4O2S/c1-16-22(25-13-12-24-16)21-15-18(17-7-10-23-11-8-17)9-14-26(21)19-3-5-20(6-4-19)29(2,27)28/h3-6,12-13,17-18,21,23H,7-11,14-15H2,1-2H3/t18?,21-/m1/s1
InChIKeyUSNYCTSLCQICOM-BDPMCISCSA-N
MW414.58 g/mol
LogP3.15
Rot. Bonds4

About 2-methyl-3-[(2R)-1-(4-methylsulfonylphenyl)-4-piperidin-4-ylpiperidin-2-yl]pyrazine

2-methyl-3-[(2R)-1-(4-methylsulfonylphenyl)-4-piperidin-4-ylpiperidin-2-yl]pyrazine (PubChem CID 69042843) has the molecular formula C22H30N4O2S and a molecular weight of 414.58 g/mol. Its IUPAC name is 2-methyl-3-[(2R)-1-(4-methylsulfonylphenyl)-4-piperidin-4-ylpiperidin-2-yl]pyrazine.

Molecular Properties

Compound Name2-methyl-3-[(2R)-1-(4-methylsulfonylphenyl)-4-piperidin-4-ylpiperidin-2-yl]pyrazine
PubChem CID69042843
Molecular FormulaC22H30N4O2S
Molecular Weight414.58 g/mol
Exact Mass414.21
IUPAC Name2-methyl-3-[(2R)-1-(4-methylsulfonylphenyl)-4-piperidin-4-ylpiperidin-2-yl]pyrazine
SMILESCc1nccnc1[C@H]1CC(C2CCNCC2)CCN1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C22H30N4O2S/c1-16-22(25-13-12-24-16)21-15-18(17-7-10-23-11-8-17)9-14-26(21)19-3-5-20(6-4-19)29(2,27)28/h3-6,12-13,17-18,21,23H,7-11,14-15H2,1-2H3/t18?,21-/m1/s1
InChIKeyUSNYCTSLCQICOM-BDPMCISCSA-N
XLogP3.15
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-methylsulfonylphenyl)-4-piperidin-4-ylpiperidine;2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-benzoxazole
CID 160762911
N,N-dimethyl-4-(4-piperidin-4-ylpiperidin-1-yl)benzenesulfonamide
CID 71081142
(6S)-2-(4-methylsulfonylphenyl)-6-piperidin-4-yl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine
CID 162735690
3-[1-(4-methylsulfonylphenyl)pyrrolidin-3-yl]-4-piperidin-4-yl-1,2-oxazole
CID 142701260
4-[(1R,2S)-2-[2-(4-methylsulfonylphenoxy)ethyl]cyclopropyl]piperidine
CID 141268685
4-[(2R)-5-(4-methylsulfonylphenyl)-2,3-dihydrofuran-2-yl]piperidine
CID 174698988
5-(4-methylsulfonylphenyl)-2-piperidin-4-yl-1,3-thiazole
CID 150283484
(1S,4S)-2-(4-methylsulfonylphenyl)-2,5-diazabicyclo[2.2.1]heptane
CID 69074974
4-ethyl-1-(4-methylsulfonylphenyl)piperidine-2-carboxylic acid
CID 114427648
5-methylsulfonyl-2-[[(1S,2R)-2-piperidin-4-ylcyclopropyl]methoxymethyl]pyridine;hydrochloride
CID 118271996
3-(4-methylsulfonylphenyl)-6-(1-piperidin-4-ylpiperidin-2-yl)pyridazine
CID 90985185
(3aS,6aS)-1-(4-ethylsulfonylphenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 43599267

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(2R)-1-(4-methylsulfonylphenyl)-4-piperidin-4-ylpiperidin-2-yl]pyrazine?
The IUPAC name of 2-methyl-3-[(2R)-1-(4-methylsulfonylphenyl)-4-piperidin-4-ylpiperidin-2-yl]pyrazine (CID 69042843) is 2-methyl-3-[(2R)-1-(4-methylsulfonylphenyl)-4-piperidin-4-ylpiperidin-2-yl]pyrazine.
What is the SMILES notation for 2-methyl-3-[(2R)-1-(4-methylsulfonylphenyl)-4-piperidin-4-ylpiperidin-2-yl]pyrazine?
The canonical SMILES for 2-methyl-3-[(2R)-1-(4-methylsulfonylphenyl)-4-piperidin-4-ylpiperidin-2-yl]pyrazine is Cc1nccnc1[C@H]1CC(C2CCNCC2)CCN1c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-methyl-3-[(2R)-1-(4-methylsulfonylphenyl)-4-piperidin-4-ylpiperidin-2-yl]pyrazine?
The InChIKey is USNYCTSLCQICOM-BDPMCISCSA-N. The full InChI is InChI=1S/C22H30N4O2S/c1-16-22(25-13-12-24-16)21-15-18(17-7-10-23-11-8-17)9-14-26(21)19-3-5-20(6-4-19)29(2,27)28/h3-6,12-13,17-18,21,23H,7-11,14-15H2,1-2H3/t18?,21-/m1/s1.
What are the key properties of 2-methyl-3-[(2R)-1-(4-methylsulfonylphenyl)-4-piperidin-4-ylpiperidin-2-yl]pyrazine?
2-methyl-3-[(2R)-1-(4-methylsulfonylphenyl)-4-piperidin-4-ylpiperidin-2-yl]pyrazine has a molecular weight of 414.58 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(2R)-1-(4-methylsulfonylphenyl)-4-piperidin-4-ylpiperidin-2-yl]pyrazine is sourced from PubChem (CID 69042843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).