1-(4-methylsulfanylphenyl)-4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one

C22H26N4O2S — CID 43072731

IUPAC1-(4-methylsulfanylphenyl)-4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one
SMILESCSc1ccc(N2CC(C(=O)N3CCN(Cc4ccccn4)CC3)CC2=O)cc1
InChIInChI=1S/C22H26N4O2S/c1-29-20-7-5-19(6-8-20)26-15-17(14-21(26)27)22(28)25-12-10-24(11-13-25)16-18-4-2-3-9-23-18/h2-9,17H,10-16H2,1H3
InChIKeyOJYMIETULYOOEB-UHFFFAOYSA-N
MW410.54 g/mol
LogP2.50
Rot. Bonds5

About 1-(4-methylsulfanylphenyl)-4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one

1-(4-methylsulfanylphenyl)-4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one (PubChem CID 43072731) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)-4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)-4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one
PubChem CID43072731
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name1-(4-methylsulfanylphenyl)-4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one
SMILESCSc1ccc(N2CC(C(=O)N3CCN(Cc4ccccn4)CC3)CC2=O)cc1
InChIInChI=1S/C22H26N4O2S/c1-29-20-7-5-19(6-8-20)26-15-17(14-21(26)27)22(28)25-12-10-24(11-13-25)16-18-4-2-3-9-23-18/h2-9,17H,10-16H2,1H3
InChIKeyOJYMIETULYOOEB-UHFFFAOYSA-N
XLogP2.50
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-phenylethyl)-4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 51262946
(4R)-4-(4-benzylpiperazine-1-carbonyl)-1-(4-ethylphenyl)pyrrolidin-2-one
CID 9388978
4-(3-anilinopyrrolidine-1-carbonyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one
CID 56503822
4-(4-cyclopentylpiperazine-1-carbonyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one
CID 55584434
4-(4-benzylpiperazine-1-carbonyl)-1-(4-chlorophenyl)pyrrolidin-2-one
CID 17082154
4-[4-[(3-methyl-2-pyridinyl)methyl]piperazine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one
CID 131948891
N-(2-methoxyethyl)-1-(4-methylsulfanylphenyl)-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 55981038
(4S)-4-[4-(furan-2-ylmethyl)piperazine-1-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 51940683
(4S)-1-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 9242636
4-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride
CID 119545577
4-[4-(2,2-dimethylpropyl)piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one
CID 110629361
(4-benzylpiperazin-1-yl)-[1-(pyridin-2-ylmethyl)piperidin-3-yl]methanone
CID 4551047

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)-4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-(4-methylsulfanylphenyl)-4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one (CID 43072731) is 1-(4-methylsulfanylphenyl)-4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)-4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-(4-methylsulfanylphenyl)-4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one is CSc1ccc(N2CC(C(=O)N3CCN(Cc4ccccn4)CC3)CC2=O)cc1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)-4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The InChIKey is OJYMIETULYOOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-29-20-7-5-19(6-8-20)26-15-17(14-21(26)27)22(28)25-12-10-24(11-13-25)16-18-4-2-3-9-23-18/h2-9,17H,10-16H2,1H3.
What are the key properties of 1-(4-methylsulfanylphenyl)-4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one?
1-(4-methylsulfanylphenyl)-4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 410.54 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)-4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 43072731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).