N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C26H34N6OS — CID 55336414

IUPACN-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(C)c(-n2c(C)nnc2SCC(=O)NCCN2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C26H34N6OS/c1-20-9-10-21(2)24(17-20)32-22(3)28-29-26(32)34-19-25(33)27-11-12-30-13-15-31(16-14-30)18-23-7-5-4-6-8-23/h4-10,17H,11-16,18-19H2,1-3H3,(H,27,33)
InChIKeyWFZKEDULRTUUSQ-UHFFFAOYSA-N
MW478.67 g/mol
LogP3.22
Rot. Bonds9

About N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 55336414) has the molecular formula C26H34N6OS and a molecular weight of 478.67 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID55336414
Molecular FormulaC26H34N6OS
Molecular Weight478.67 g/mol
Exact Mass478.25
IUPAC NameN-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(C)c(-n2c(C)nnc2SCC(=O)NCCN2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C26H34N6OS/c1-20-9-10-21(2)24(17-20)32-22(3)28-29-26(32)34-19-25(33)27-11-12-30-13-15-31(16-14-30)18-23-7-5-4-6-8-23/h4-10,17H,11-16,18-19H2,1-3H3,(H,27,33)
InChIKeyWFZKEDULRTUUSQ-UHFFFAOYSA-N
XLogP3.22
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.67
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-pyrazol-1-ylpropyl)acetamide
CID 138038396
2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 112800251
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55340428
N-benzyl-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2544085
2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 55334790
2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide
CID 55371877
2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-hydroxypropan-2-yl)acetamide
CID 78856886
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 112764736
2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)acetamide
CID 112765097
2-[[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methylbenzamide
CID 78892510
N-(2,5-dimethylphenyl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40550229
N-benzyl-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyethyl)acetamide
CID 78854674

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 55336414) is N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(C)c(-n2c(C)nnc2SCC(=O)NCCN2CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is WFZKEDULRTUUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6OS/c1-20-9-10-21(2)24(17-20)32-22(3)28-29-26(32)34-19-25(33)27-11-12-30-13-15-31(16-14-30)18-23-7-5-4-6-8-23/h4-10,17H,11-16,18-19H2,1-3H3,(H,27,33).
What are the key properties of N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 478.67 g/mol, XLogP of 3.22, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 55336414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).