N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C28H30N6OS — CID 46537706

IUPACN-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2cnnc2SCC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C28H30N6OS/c1-22-7-11-26(12-8-22)34-21-29-31-28(34)36-20-27(35)30-24-9-13-25(14-10-24)33-17-15-32(16-18-33)19-23-5-3-2-4-6-23/h2-14,21H,15-20H2,1H3,(H,30,35)
InChIKeyZULRMHCHWKZGHY-UHFFFAOYSA-N
MW498.66 g/mol
LogP4.63
Rot. Bonds8

About N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 46537706) has the molecular formula C28H30N6OS and a molecular weight of 498.66 g/mol. Its IUPAC name is N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID46537706
Molecular FormulaC28H30N6OS
Molecular Weight498.66 g/mol
Exact Mass498.22
IUPAC NameN-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2cnnc2SCC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C28H30N6OS/c1-22-7-11-26(12-8-22)34-21-29-31-28(34)36-20-27(35)30-24-9-13-25(14-10-24)33-17-15-32(16-18-33)19-23-5-3-2-4-6-23/h2-14,21H,15-20H2,1H3,(H,30,35)
InChIKeyZULRMHCHWKZGHY-UHFFFAOYSA-N
XLogP4.63
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.66
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24619093
N-(4-chlorophenyl)-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31780140
N-[4-(methylcarbamoylamino)phenyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55547174
2-[[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 26579098
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 40649289
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 112808457
N-(3,5-dimethylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2573218
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 42314937
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide
CID 42311026
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenoxy)phenyl]acetamide
CID 55327177
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(4-benzylpiperazin-1-yl)phenyl]acetamide
CID 51579867
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-benzylpiperazin-1-yl)phenyl]acetamide
CID 16619728

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 46537706) is N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-n2cnnc2SCC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1.
What is the InChIKey of N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ZULRMHCHWKZGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6OS/c1-22-7-11-26(12-8-22)34-21-29-31-28(34)36-20-27(35)30-24-9-13-25(14-10-24)33-17-15-32(16-18-33)19-23-5-3-2-4-6-23/h2-14,21H,15-20H2,1H3,(H,30,35).
What are the key properties of N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 498.66 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 46537706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).