2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-(4-methylsulfanylphenyl)acetamide

C23H31N3O3S — CID 16577500

IUPAC2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-(4-methylsulfanylphenyl)acetamide
SMILESCOc1cc(C)c(CN2CCN(CC(=O)Nc3ccc(SC)cc3)CC2)cc1OC
InChIInChI=1S/C23H31N3O3S/c1-17-13-21(28-2)22(29-3)14-18(17)15-25-9-11-26(12-10-25)16-23(27)24-19-5-7-20(30-4)8-6-19/h5-8,13-14H,9-12,15-16H2,1-4H3,(H,24,27)
InChIKeyONCDXGBPSLEBJH-UHFFFAOYSA-N
MW429.59 g/mol
LogP3.49
Rot. Bonds8

About 2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-(4-methylsulfanylphenyl)acetamide

2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-(4-methylsulfanylphenyl)acetamide (PubChem CID 16577500) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is 2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-(4-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-(4-methylsulfanylphenyl)acetamide
PubChem CID16577500
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Name2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-(4-methylsulfanylphenyl)acetamide
SMILESCOc1cc(C)c(CN2CCN(CC(=O)Nc3ccc(SC)cc3)CC2)cc1OC
InChIInChI=1S/C23H31N3O3S/c1-17-13-21(28-2)22(29-3)14-18(17)15-25-9-11-26(12-10-25)16-23(27)24-19-5-7-20(30-4)8-6-19/h5-8,13-14H,9-12,15-16H2,1-4H3,(H,24,27)
InChIKeyONCDXGBPSLEBJH-UHFFFAOYSA-N
XLogP3.49
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-phenylacetamide
CID 8719420
N-(3-acetylphenyl)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 8719414
2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-(2,5-dimethylphenyl)acetamide
CID 8719515
2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 8773310
N-(4-acetamidophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 8997168
N-(4-acetylphenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 8997152
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(4-methylsulfanylphenyl)acetamide
CID 18126812
1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 43030406
N-(4-ethylphenyl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9436150
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 8721137
N-(3,4-difluorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 8997026
N-[4-(4-methylsulfanylanilino)phenyl]-2-piperidin-1-ylacetamide
CID 169412134

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-(4-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-(4-methylsulfanylphenyl)acetamide (CID 16577500) is 2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-(4-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-(4-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-(4-methylsulfanylphenyl)acetamide is COc1cc(C)c(CN2CCN(CC(=O)Nc3ccc(SC)cc3)CC2)cc1OC.
What is the InChIKey of 2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-(4-methylsulfanylphenyl)acetamide?
The InChIKey is ONCDXGBPSLEBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-17-13-21(28-2)22(29-3)14-18(17)15-25-9-11-26(12-10-25)16-23(27)24-19-5-7-20(30-4)8-6-19/h5-8,13-14H,9-12,15-16H2,1-4H3,(H,24,27).
What are the key properties of 2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-(4-methylsulfanylphenyl)acetamide?
2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-(4-methylsulfanylphenyl)acetamide has a molecular weight of 429.59 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-(4-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 16577500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).