3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2-ethyl-6-methyl-1-(thiophen-2-ylmethyl)pyridin-4-one

C26H31N3O2S — CID 42485502

IUPAC3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2-ethyl-6-methyl-1-(thiophen-2-ylmethyl)pyridin-4-one
SMILESCCc1c(C(=O)N2CCN(c3cc(C)ccc3C)CC2)c(=O)cc(C)n1Cc1cccs1
InChIInChI=1S/C26H31N3O2S/c1-5-22-25(24(30)16-20(4)29(22)17-21-7-6-14-32-21)26(31)28-12-10-27(11-13-28)23-15-18(2)8-9-19(23)3/h6-9,14-16H,5,10-13,17H2,1-4H3
InChIKeyNHHLYELTBAKCEO-UHFFFAOYSA-N
MW449.62 g/mol
LogP4.41
Rot. Bonds5

About 3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2-ethyl-6-methyl-1-(thiophen-2-ylmethyl)pyridin-4-one

3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2-ethyl-6-methyl-1-(thiophen-2-ylmethyl)pyridin-4-one (PubChem CID 42485502) has the molecular formula C26H31N3O2S and a molecular weight of 449.62 g/mol. Its IUPAC name is 3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2-ethyl-6-methyl-1-(thiophen-2-ylmethyl)pyridin-4-one.

Molecular Properties

Compound Name3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2-ethyl-6-methyl-1-(thiophen-2-ylmethyl)pyridin-4-one
PubChem CID42485502
Molecular FormulaC26H31N3O2S
Molecular Weight449.62 g/mol
Exact Mass449.21
IUPAC Name3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2-ethyl-6-methyl-1-(thiophen-2-ylmethyl)pyridin-4-one
SMILESCCc1c(C(=O)N2CCN(c3cc(C)ccc3C)CC2)c(=O)cc(C)n1Cc1cccs1
InChIInChI=1S/C26H31N3O2S/c1-5-22-25(24(30)16-20(4)29(22)17-21-7-6-14-32-21)26(31)28-12-10-27(11-13-28)23-15-18(2)8-9-19(23)3/h6-9,14-16H,5,10-13,17H2,1-4H3
InChIKeyNHHLYELTBAKCEO-UHFFFAOYSA-N
XLogP4.41
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2-ethyl-6-methyl-1-(thiophen-2-ylmethyl)pyridin-4-one with MolForge

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Related Compounds

2-ethyl-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-1-(thiophen-2-ylmethyl)pyridin-4-one
CID 42432358
N-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide
CID 6619088
1-[5-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone
CID 20858592
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methoxy]ethanone
CID 20906358
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-phenylethanone
CID 113075441
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 113075462
1-(2,5-dimethylphenyl)-4-[3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazine
CID 3210255
(2-methylphenyl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 110709190
N-butan-2-yl-4-(2,5-dimethylphenyl)piperazine-1-carboxamide
CID 113104332
5-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3,6-dimethylfuro[2,3-d]pyrimidin-4-one
CID 53209286
[4-(2,5-dimethylphenyl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 113075435
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
CID 55403006

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2-ethyl-6-methyl-1-(thiophen-2-ylmethyl)pyridin-4-one?
The IUPAC name of 3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2-ethyl-6-methyl-1-(thiophen-2-ylmethyl)pyridin-4-one (CID 42485502) is 3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2-ethyl-6-methyl-1-(thiophen-2-ylmethyl)pyridin-4-one.
What is the SMILES notation for 3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2-ethyl-6-methyl-1-(thiophen-2-ylmethyl)pyridin-4-one?
The canonical SMILES for 3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2-ethyl-6-methyl-1-(thiophen-2-ylmethyl)pyridin-4-one is CCc1c(C(=O)N2CCN(c3cc(C)ccc3C)CC2)c(=O)cc(C)n1Cc1cccs1.
What is the InChIKey of 3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2-ethyl-6-methyl-1-(thiophen-2-ylmethyl)pyridin-4-one?
The InChIKey is NHHLYELTBAKCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2S/c1-5-22-25(24(30)16-20(4)29(22)17-21-7-6-14-32-21)26(31)28-12-10-27(11-13-28)23-15-18(2)8-9-19(23)3/h6-9,14-16H,5,10-13,17H2,1-4H3.
What are the key properties of 3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2-ethyl-6-methyl-1-(thiophen-2-ylmethyl)pyridin-4-one?
3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2-ethyl-6-methyl-1-(thiophen-2-ylmethyl)pyridin-4-one has a molecular weight of 449.62 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2-ethyl-6-methyl-1-(thiophen-2-ylmethyl)pyridin-4-one is sourced from PubChem (CID 42485502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).