N-(2,6-dimethylphenyl)-2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-yl]acetamide

C24H31N3O2S — CID 8787509

IUPACN-(2,6-dimethylphenyl)-2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-yl]acetamide
SMILESCc1ccc(SCC(=O)N2CCN(CC(=O)Nc3c(C)cccc3C)CC2)cc1C
InChIInChI=1S/C24H31N3O2S/c1-17-8-9-21(14-20(17)4)30-16-23(29)27-12-10-26(11-13-27)15-22(28)25-24-18(2)6-5-7-19(24)3/h5-9,14H,10-13,15-16H2,1-4H3,(H,25,28)
InChIKeyWFWWRAKJUFJVKC-UHFFFAOYSA-N
MW425.60 g/mol
LogP3.80
Rot. Bonds6

About N-(2,6-dimethylphenyl)-2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-yl]acetamide

N-(2,6-dimethylphenyl)-2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-yl]acetamide (PubChem CID 8787509) has the molecular formula C24H31N3O2S and a molecular weight of 425.60 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-yl]acetamide
PubChem CID8787509
Molecular FormulaC24H31N3O2S
Molecular Weight425.60 g/mol
Exact Mass425.21
IUPAC NameN-(2,6-dimethylphenyl)-2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-yl]acetamide
SMILESCc1ccc(SCC(=O)N2CCN(CC(=O)Nc3c(C)cccc3C)CC2)cc1C
InChIInChI=1S/C24H31N3O2S/c1-17-8-9-21(14-20(17)4)30-16-23(29)27-12-10-26(11-13-27)15-22(28)25-24-18(2)6-5-7-19(24)3/h5-9,14H,10-13,15-16H2,1-4H3,(H,25,28)
InChIKeyWFWWRAKJUFJVKC-UHFFFAOYSA-N
XLogP3.80
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,6-dimethylphenyl)-2-[4-[2-(4-methylphenyl)sulfanylacetyl]piperazin-1-yl]acetamide
CID 24674862
2-[4-[2-(4-bromophenyl)sulfanylacetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 24670764
[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate
CID 35520827
2-[4-[2-[(5-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 112815732
N-(2,6-dimethylphenyl)-2-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]acetamide
CID 17498739
N-(2,6-dimethylphenyl)-2-[4-[2-(4-methylpiperidin-1-yl)acetyl]piperazin-1-yl]acetamide
CID 8557874
N-(2,6-dimethylphenyl)-2-[4-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]piperazin-1-yl]acetamide
CID 27929631
2-[4-(3-amino-3-phenylpropanoyl)piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 119952764
2-[4-[2-(2,4-dimethoxyphenyl)acetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 9021753
N-(2,6-dimethylphenyl)-2-[4-[2-(3,4,5-trimethoxyphenyl)acetyl]piperazin-1-yl]acetamide
CID 27850794
N-(2,6-dimethylphenyl)-2-[4-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperazin-1-yl]acetamide
CID 9480475
2-[4-(2-naphthalen-2-ylsulfanylacetyl)piperazin-1-yl]-N-propan-2-ylacetamide
CID 78797905

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-yl]acetamide (CID 8787509) is N-(2,6-dimethylphenyl)-2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-yl]acetamide is Cc1ccc(SCC(=O)N2CCN(CC(=O)Nc3c(C)cccc3C)CC2)cc1C.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-yl]acetamide?
The InChIKey is WFWWRAKJUFJVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2S/c1-17-8-9-21(14-20(17)4)30-16-23(29)27-12-10-26(11-13-27)15-22(28)25-24-18(2)6-5-7-19(24)3/h5-9,14H,10-13,15-16H2,1-4H3,(H,25,28).
What are the key properties of N-(2,6-dimethylphenyl)-2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-yl]acetamide?
N-(2,6-dimethylphenyl)-2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-yl]acetamide has a molecular weight of 425.60 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 8787509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).