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

C20H26N4O3S — CID 56967595

IUPAC1-[4-[4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one
SMILESCc1cnc(-c2ccnc(N3CCN(C(=O)CCS(C)(=O)=O)CC3)c2)c(C)c1
InChIInChI=1S/C20H26N4O3S/c1-15-12-16(2)20(22-14-15)17-4-6-21-18(13-17)23-7-9-24(10-8-23)19(25)5-11-28(3,26)27/h4,6,12-14H,5,7-11H2,1-3H3
InChIKeyRZOKTVMRGRINNO-UHFFFAOYSA-N
MW402.52 g/mol
LogP1.84
Rot. Bonds5

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

1-[4-[4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one (PubChem CID 56967595) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is 1-[4-[4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-[4-[4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one
PubChem CID56967595
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Name1-[4-[4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one
SMILESCc1cnc(-c2ccnc(N3CCN(C(=O)CCS(C)(=O)=O)CC3)c2)c(C)c1
InChIInChI=1S/C20H26N4O3S/c1-15-12-16(2)20(22-14-15)17-4-6-21-18(13-17)23-7-9-24(10-8-23)19(25)5-11-28(3,26)27/h4,6,12-14H,5,7-11H2,1-3H3
InChIKeyRZOKTVMRGRINNO-UHFFFAOYSA-N
XLogP1.84
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

N,4-dimethyl-N-(2-oxo-2-(4-(pyridin-2-yl)piperazin-1-yl)ethyl)benzenesulfonamide
CID 2953239
1-{[(4-Methylphenyl)thio]acetyl}-4-(2-pyridinyl)piperazine
CID 974706
1-(4-(5'-Chloro-3,5-dimethyl-2,4'-bipyridin-2'-yl)piperazin-1-yl)-3-(methylsulfonyl)propan-1-one
CID 56956240
n-(6-(3-Fluorophenyl)pyridin-3-yl)-2-(s,s-dioxo-6-thiomorpholinopyridin-3-yl)acetamide
CID 58447908
1-Methyl-4-[[2-oxo-2-[4-(2-pyridinyl)-1-piperazinyl]ethyl]thio]-2-quinolinone
CID 3236276
1-Propionyl-6-[(4-pyridin-2-ylpiperazin-1-yl)sulfonyl]-1,2,3,4-tetrahydroquinoline
CID 3237881
1-{[1-(Propylsulfonyl)piperidin-3-yl]carbonyl}-4-pyridin-2-ylpiperazine
CID 3243724
1-ethyl-4-{[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thio}quinolin-2(1H)-one
CID 3245726
N-(5-methyl-2-pyridinyl)-2-(2-pyridin-2-ylethylsulfanyl)acetamide
CID 9551178
N-[2-(4-benzylpiperidin-1-yl)propyl]-N-pyridin-2-ylpropanamide
CID 166628747
4,5,6-Trimethyl-2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanylpyridine-3-carbonitrile
CID 16292742
1,1-Dioxo-4-[5-(2-phenylethynyl)-2-pyridinyl]-1,4-thiazinan-3-one
CID 53493229

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one?
The IUPAC name of 1-[4-[4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one (CID 56967595) is 1-[4-[4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-[4-[4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one?
The canonical SMILES for 1-[4-[4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one is Cc1cnc(-c2ccnc(N3CCN(C(=O)CCS(C)(=O)=O)CC3)c2)c(C)c1.
What is the InChIKey of 1-[4-[4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one?
The InChIKey is RZOKTVMRGRINNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-15-12-16(2)20(22-14-15)17-4-6-21-18(13-17)23-7-9-24(10-8-23)19(25)5-11-28(3,26)27/h4,6,12-14H,5,7-11H2,1-3H3.
What are the key properties of 1-[4-[4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one?
1-[4-[4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one has a molecular weight of 402.52 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one is sourced from PubChem (CID 56967595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).