4-methyl-3-[4-(2-methylsulfanylethyl)piperazine-1-carbonyl]-1-(3-propan-2-ylphenyl)pyridin-2-one

C23H31N3O2S — CID 172668809

IUPAC4-methyl-3-[4-(2-methylsulfanylethyl)piperazine-1-carbonyl]-1-(3-propan-2-ylphenyl)pyridin-2-one
SMILESCSCCN1CCN(C(=O)c2c(C)ccn(-c3cccc(C(C)C)c3)c2=O)CC1
InChIInChI=1S/C23H31N3O2S/c1-17(2)19-6-5-7-20(16-19)26-9-8-18(3)21(23(26)28)22(27)25-12-10-24(11-13-25)14-15-29-4/h5-9,16-17H,10-15H2,1-4H3
InChIKeyGGGGQSWUXOGZLT-UHFFFAOYSA-N
MW413.59 g/mol
LogP3.39
Rot. Bonds6

About 4-methyl-3-[4-(2-methylsulfanylethyl)piperazine-1-carbonyl]-1-(3-propan-2-ylphenyl)pyridin-2-one

4-methyl-3-[4-(2-methylsulfanylethyl)piperazine-1-carbonyl]-1-(3-propan-2-ylphenyl)pyridin-2-one (PubChem CID 172668809) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is 4-methyl-3-[4-(2-methylsulfanylethyl)piperazine-1-carbonyl]-1-(3-propan-2-ylphenyl)pyridin-2-one.

Molecular Properties

Compound Name4-methyl-3-[4-(2-methylsulfanylethyl)piperazine-1-carbonyl]-1-(3-propan-2-ylphenyl)pyridin-2-one
PubChem CID172668809
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC Name4-methyl-3-[4-(2-methylsulfanylethyl)piperazine-1-carbonyl]-1-(3-propan-2-ylphenyl)pyridin-2-one
SMILESCSCCN1CCN(C(=O)c2c(C)ccn(-c3cccc(C(C)C)c3)c2=O)CC1
InChIInChI=1S/C23H31N3O2S/c1-17(2)19-6-5-7-20(16-19)26-9-8-18(3)21(23(26)28)22(27)25-12-10-24(11-13-25)14-15-29-4/h5-9,16-17H,10-15H2,1-4H3
InChIKeyGGGGQSWUXOGZLT-UHFFFAOYSA-N
XLogP3.39
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-1-(3-propan-2-ylphenyl)-3-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]pyridin-2-one
CID 172655760
4-methyl-3-(2-propan-2-yl-2,5-dihydropyrrole-1-carbonyl)-1-(3-propan-2-ylphenyl)pyridin-2-one
CID 172659668
4-methyl-1-(3-propan-2-ylphenyl)-3-(2-pyridin-3-ylmorpholine-4-carbonyl)pyridin-2-one
CID 172665946
3-[2-(methoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl]-4-methyl-1-(3-propan-2-ylphenyl)pyridin-2-one
CID 172662628
3-[(3aR,4R,7aS)-4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4-methyl-1-(3-propan-2-ylphenyl)pyridin-2-one;hydrochloride
CID 172912565
methyl 1-[4-methyl-2-oxo-1-(3-propan-2-ylphenyl)pyridine-3-carbonyl]-5-oxopiperazine-2-carboxylate
CID 172666662
4-[1-(1,3-benzodioxol-5-yl)-4-methyl-2-oxopyridine-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
CID 172665514
N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-N,4-dimethyl-2-oxo-1-(3-propan-2-ylphenyl)pyridine-3-carboxamide
CID 172662377
N-(1,3-dimethyl-4,5,6,7-tetrahydroindazol-4-yl)-4-methyl-2-oxo-1-(3-propan-2-ylphenyl)pyridine-3-carboxamide
CID 172666690
ethyl 4-[1-(4-fluorophenyl)-4-methyl-2-oxopyridine-3-carbonyl]piperazine-1-carboxylate
CID 172672823
4-methyl-1-(1-phenylethyl)-3-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]pyridin-2-one
CID 172657157
[3-[2-(hydroxymethyl)phenyl]phenyl]-[4-(2-methylsulfanylethyl)piperazin-1-yl]methanone
CID 119058395

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[4-(2-methylsulfanylethyl)piperazine-1-carbonyl]-1-(3-propan-2-ylphenyl)pyridin-2-one?
The IUPAC name of 4-methyl-3-[4-(2-methylsulfanylethyl)piperazine-1-carbonyl]-1-(3-propan-2-ylphenyl)pyridin-2-one (CID 172668809) is 4-methyl-3-[4-(2-methylsulfanylethyl)piperazine-1-carbonyl]-1-(3-propan-2-ylphenyl)pyridin-2-one.
What is the SMILES notation for 4-methyl-3-[4-(2-methylsulfanylethyl)piperazine-1-carbonyl]-1-(3-propan-2-ylphenyl)pyridin-2-one?
The canonical SMILES for 4-methyl-3-[4-(2-methylsulfanylethyl)piperazine-1-carbonyl]-1-(3-propan-2-ylphenyl)pyridin-2-one is CSCCN1CCN(C(=O)c2c(C)ccn(-c3cccc(C(C)C)c3)c2=O)CC1.
What is the InChIKey of 4-methyl-3-[4-(2-methylsulfanylethyl)piperazine-1-carbonyl]-1-(3-propan-2-ylphenyl)pyridin-2-one?
The InChIKey is GGGGQSWUXOGZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2S/c1-17(2)19-6-5-7-20(16-19)26-9-8-18(3)21(23(26)28)22(27)25-12-10-24(11-13-25)14-15-29-4/h5-9,16-17H,10-15H2,1-4H3.
What are the key properties of 4-methyl-3-[4-(2-methylsulfanylethyl)piperazine-1-carbonyl]-1-(3-propan-2-ylphenyl)pyridin-2-one?
4-methyl-3-[4-(2-methylsulfanylethyl)piperazine-1-carbonyl]-1-(3-propan-2-ylphenyl)pyridin-2-one has a molecular weight of 413.59 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[4-(2-methylsulfanylethyl)piperazine-1-carbonyl]-1-(3-propan-2-ylphenyl)pyridin-2-one is sourced from PubChem (CID 172668809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).