[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]-[4-[(2S)-1-methylsulfonylpropan-2-yl]phenyl]methanone

C22H29N3O3S — CID 147325253

IUPAC[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]-[4-[(2S)-1-methylsulfonylpropan-2-yl]phenyl]methanone
SMILESCc1cnc(N2CCN(C(=O)c3ccc([C@H](C)CS(C)(=O)=O)cc3)CC2)c(C)c1
InChIInChI=1S/C22H29N3O3S/c1-16-13-17(2)21(23-14-16)24-9-11-25(12-10-24)22(26)20-7-5-19(6-8-20)18(3)15-29(4,27)28/h5-8,13-14,18H,9-12,15H2,1-4H3/t18-/m1/s1
InChIKeyDAOYOHHDSDWBOF-GOSISDBHSA-N
MW415.56 g/mol
LogP2.81
Rot. Bonds5

About [4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]-[4-[(2S)-1-methylsulfonylpropan-2-yl]phenyl]methanone

[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]-[4-[(2S)-1-methylsulfonylpropan-2-yl]phenyl]methanone (PubChem CID 147325253) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is [4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]-[4-[(2S)-1-methylsulfonylpropan-2-yl]phenyl]methanone.

Molecular Properties

Compound Name[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]-[4-[(2S)-1-methylsulfonylpropan-2-yl]phenyl]methanone
PubChem CID147325253
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]-[4-[(2S)-1-methylsulfonylpropan-2-yl]phenyl]methanone
SMILESCc1cnc(N2CCN(C(=O)c3ccc([C@H](C)CS(C)(=O)=O)cc3)CC2)c(C)c1
InChIInChI=1S/C22H29N3O3S/c1-16-13-17(2)21(23-14-16)24-9-11-25(12-10-24)22(26)20-7-5-19(6-8-20)18(3)15-29(4,27)28/h5-8,13-14,18H,9-12,15H2,1-4H3/t18-/m1/s1
InChIKeyDAOYOHHDSDWBOF-GOSISDBHSA-N
XLogP2.81
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]-[4-[(2S)-1-methylsulfonylpropan-2-yl]phenyl]methanone with MolForge

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Related Compounds

[4-(5-cyclopropyl-3-methyl-2-pyridinyl)piperazin-1-yl]-[4-[(2S)-1-methylsulfonylpropan-2-yl]phenyl]methanone
CID 162085233
[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]-[4-[(1S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]phenyl]methanone
CID 71253066
1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]-3-methylimidazolidine-2,4-dione
CID 71252985
3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]-3-propan-2-ylpyrrolidine-2,5-dione
CID 134494465
[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]-[4-(1,2-thiazolidin-2-ylmethyl)phenyl]methanone
CID 71262917
[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 141265306
4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carboxylic acid
CID 141315989
(3S)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]-3-methylpyrrolidine-2,5-dione;(3R)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]-3-methylpyrrolidine-2,5-dione
CID 158249149
(5-bromo-3-pyridinyl)-[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]methanone
CID 67381229
(4S)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 67381184
[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]-(6-fluoro-4-methyl-3-pyridinyl)methanone
CID 71252935
3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]-5,5-dimethylpyrrolidin-2-one
CID 141370646

Frequently Asked Questions

What is the IUPAC name of [4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]-[4-[(2S)-1-methylsulfonylpropan-2-yl]phenyl]methanone?
The IUPAC name of [4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]-[4-[(2S)-1-methylsulfonylpropan-2-yl]phenyl]methanone (CID 147325253) is [4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]-[4-[(2S)-1-methylsulfonylpropan-2-yl]phenyl]methanone.
What is the SMILES notation for [4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]-[4-[(2S)-1-methylsulfonylpropan-2-yl]phenyl]methanone?
The canonical SMILES for [4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]-[4-[(2S)-1-methylsulfonylpropan-2-yl]phenyl]methanone is Cc1cnc(N2CCN(C(=O)c3ccc([C@H](C)CS(C)(=O)=O)cc3)CC2)c(C)c1.
What is the InChIKey of [4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]-[4-[(2S)-1-methylsulfonylpropan-2-yl]phenyl]methanone?
The InChIKey is DAOYOHHDSDWBOF-GOSISDBHSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-16-13-17(2)21(23-14-16)24-9-11-25(12-10-24)22(26)20-7-5-19(6-8-20)18(3)15-29(4,27)28/h5-8,13-14,18H,9-12,15H2,1-4H3/t18-/m1/s1.
What are the key properties of [4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]-[4-[(2S)-1-methylsulfonylpropan-2-yl]phenyl]methanone?
[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]-[4-[(2S)-1-methylsulfonylpropan-2-yl]phenyl]methanone has a molecular weight of 415.56 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]-[4-[(2S)-1-methylsulfonylpropan-2-yl]phenyl]methanone is sourced from PubChem (CID 147325253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).