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

C24H31N3O3S — CID 162085233

IUPAC[4-(5-cyclopropyl-3-methyl-2-pyridinyl)piperazin-1-yl]-[4-[(2S)-1-methylsulfonylpropan-2-yl]phenyl]methanone
SMILESCc1cc(C2CC2)cnc1N1CCN(C(=O)c2ccc([C@H](C)CS(C)(=O)=O)cc2)CC1
InChIInChI=1S/C24H31N3O3S/c1-17-14-22(20-6-7-20)15-25-23(17)26-10-12-27(13-11-26)24(28)21-8-4-19(5-9-21)18(2)16-31(3,29)30/h4-5,8-9,14-15,18,20H,6-7,10-13,16H2,1-3H3/t18-/m1/s1
InChIKeyZCWISGXQZBYXBJ-GOSISDBHSA-N
MW441.60 g/mol
LogP3.38
Rot. Bonds6

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

[4-(5-cyclopropyl-3-methyl-2-pyridinyl)piperazin-1-yl]-[4-[(2S)-1-methylsulfonylpropan-2-yl]phenyl]methanone (PubChem CID 162085233) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is [4-(5-cyclopropyl-3-methyl-2-pyridinyl)piperazin-1-yl]-[4-[(2S)-1-methylsulfonylpropan-2-yl]phenyl]methanone.

Molecular Properties

Compound Name[4-(5-cyclopropyl-3-methyl-2-pyridinyl)piperazin-1-yl]-[4-[(2S)-1-methylsulfonylpropan-2-yl]phenyl]methanone
PubChem CID162085233
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC Name[4-(5-cyclopropyl-3-methyl-2-pyridinyl)piperazin-1-yl]-[4-[(2S)-1-methylsulfonylpropan-2-yl]phenyl]methanone
SMILESCc1cc(C2CC2)cnc1N1CCN(C(=O)c2ccc([C@H](C)CS(C)(=O)=O)cc2)CC1
InChIInChI=1S/C24H31N3O3S/c1-17-14-22(20-6-7-20)15-25-23(17)26-10-12-27(13-11-26)24(28)21-8-4-19(5-9-21)18(2)16-31(3,29)30/h4-5,8-9,14-15,18,20H,6-7,10-13,16H2,1-3H3/t18-/m1/s1
InChIKeyZCWISGXQZBYXBJ-GOSISDBHSA-N
XLogP3.38
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]-[4-[(2S)-1-methylsulfonylpropan-2-yl]phenyl]methanone
CID 147325253
3-[4-[4-(5-cyclopropyl-3-methyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]-4-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 67381372
(3R)-3-[4-[4-(5-cyclopropyl-3-methyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]-4-propan-2-ylpyrrolidin-2-one
CID 141370659
[4-(5-cyclopropyl-3-methyl-2-pyridinyl)piperazin-1-yl]-[4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]phenyl]methanone
CID 71252517
1-[5-[4-(5-cyclopropyl-3-methyl-2-pyridinyl)piperazine-1-carbonyl]-2-pyridinyl]-5-methylpyrrolidine-2-carbaldehyde
CID 174684606
4-(5-cyclopentyl-3-methyl-2-pyridinyl)piperazine-1-carboxylic acid
CID 67380856
(3R)-3-[4-[4-(5-cyclopentyl-3-methyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]-4-methylpyrrolidin-2-one;hydrochloride
CID 141370811
1-[5-[4-(5-cyclopropyl-3-methyl-2-pyridinyl)piperazine-1-carbonyl]-2-pyridinyl]-3,5-dimethylimidazolidine-2,4-dione
CID 71252332
3-[5-[4-(5-cyclopropyl-3-methyl-2-pyridinyl)piperazine-1-carbonyl]-2-pyridinyl]-4-methyl-1,3-oxazolidin-2-one
CID 67380804
[4-(5-cyclopropyl-3-methyl-2-pyridinyl)piperazin-1-yl]-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)pyrimidin-5-yl]methanone
CID 71252357
3-[4-[4-(5-cyclopropyl-3-methyl-2-pyridinyl)piperazine-1-carbonyl]-3-methylphenyl]-1,3-oxazolidin-2-one
CID 58484534
(4R)-3-[4-[4-(5-cyclobutyl-3-methyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]-4-methyl-1,3-oxazolidin-2-one;hydrochloride
CID 67380790

Frequently Asked Questions

What is the IUPAC name of [4-(5-cyclopropyl-3-methyl-2-pyridinyl)piperazin-1-yl]-[4-[(2S)-1-methylsulfonylpropan-2-yl]phenyl]methanone?
The IUPAC name of [4-(5-cyclopropyl-3-methyl-2-pyridinyl)piperazin-1-yl]-[4-[(2S)-1-methylsulfonylpropan-2-yl]phenyl]methanone (CID 162085233) is [4-(5-cyclopropyl-3-methyl-2-pyridinyl)piperazin-1-yl]-[4-[(2S)-1-methylsulfonylpropan-2-yl]phenyl]methanone.
What is the SMILES notation for [4-(5-cyclopropyl-3-methyl-2-pyridinyl)piperazin-1-yl]-[4-[(2S)-1-methylsulfonylpropan-2-yl]phenyl]methanone?
The canonical SMILES for [4-(5-cyclopropyl-3-methyl-2-pyridinyl)piperazin-1-yl]-[4-[(2S)-1-methylsulfonylpropan-2-yl]phenyl]methanone is Cc1cc(C2CC2)cnc1N1CCN(C(=O)c2ccc([C@H](C)CS(C)(=O)=O)cc2)CC1.
What is the InChIKey of [4-(5-cyclopropyl-3-methyl-2-pyridinyl)piperazin-1-yl]-[4-[(2S)-1-methylsulfonylpropan-2-yl]phenyl]methanone?
The InChIKey is ZCWISGXQZBYXBJ-GOSISDBHSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-17-14-22(20-6-7-20)15-25-23(17)26-10-12-27(13-11-26)24(28)21-8-4-19(5-9-21)18(2)16-31(3,29)30/h4-5,8-9,14-15,18,20H,6-7,10-13,16H2,1-3H3/t18-/m1/s1.
What are the key properties of [4-(5-cyclopropyl-3-methyl-2-pyridinyl)piperazin-1-yl]-[4-[(2S)-1-methylsulfonylpropan-2-yl]phenyl]methanone?
[4-(5-cyclopropyl-3-methyl-2-pyridinyl)piperazin-1-yl]-[4-[(2S)-1-methylsulfonylpropan-2-yl]phenyl]methanone has a molecular weight of 441.60 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-cyclopropyl-3-methyl-2-pyridinyl)piperazin-1-yl]-[4-[(2S)-1-methylsulfonylpropan-2-yl]phenyl]methanone is sourced from PubChem (CID 162085233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).