N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-(2-methylphenyl)sulfanylacetamide

C21H27N3OS — CID 39726957

IUPACN-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-(2-methylphenyl)sulfanylacetamide
SMILESCc1ccccc1SCC(=O)Nc1ccc(N2CCN(C)CC2)c(C)c1
InChIInChI=1S/C21H27N3OS/c1-16-6-4-5-7-20(16)26-15-21(25)22-18-8-9-19(17(2)14-18)24-12-10-23(3)11-13-24/h4-9,14H,10-13,15H2,1-3H3,(H,22,25)
InChIKeyMJECUNRHJYQEBA-UHFFFAOYSA-N
MW369.53 g/mol
LogP3.79
Rot. Bonds5

About N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-(2-methylphenyl)sulfanylacetamide

N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-(2-methylphenyl)sulfanylacetamide (PubChem CID 39726957) has the molecular formula C21H27N3OS and a molecular weight of 369.53 g/mol. Its IUPAC name is N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-(2-methylphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-(2-methylphenyl)sulfanylacetamide
PubChem CID39726957
Molecular FormulaC21H27N3OS
Molecular Weight369.53 g/mol
Exact Mass369.19
IUPAC NameN-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-(2-methylphenyl)sulfanylacetamide
SMILESCc1ccccc1SCC(=O)Nc1ccc(N2CCN(C)CC2)c(C)c1
InChIInChI=1S/C21H27N3OS/c1-16-6-4-5-7-20(16)26-15-21(25)22-18-8-9-19(17(2)14-18)24-12-10-23(3)11-13-24/h4-9,14H,10-13,15H2,1-3H3,(H,22,25)
InChIKeyMJECUNRHJYQEBA-UHFFFAOYSA-N
XLogP3.79
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chlorophenyl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 24535268
2-(4-chlorophenyl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 51273382
2-(4-bromophenyl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 38172833
N-(3-iodo-4-methylphenyl)-2-(2-methylphenyl)sulfanylacetamide
CID 7925479
2-(2,4-dimethylphenyl)sulfanyl-N-[2-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 17399328
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylphenyl)sulfanylacetamide
CID 8701867
2-(2-methylphenyl)sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide
CID 2458170
N-(4-fluorophenyl)-2-(2-methylphenyl)sulfanylacetamide
CID 5051825
2-(2-methylphenyl)sulfanyl-N-pyridin-4-ylacetamide
CID 4215609
N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 24535265
N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 55457066
3-acetamido-3-(4-chlorophenyl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 55492554

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-(2-methylphenyl)sulfanylacetamide?
The IUPAC name of N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-(2-methylphenyl)sulfanylacetamide (CID 39726957) is N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-(2-methylphenyl)sulfanylacetamide.
What is the SMILES notation for N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-(2-methylphenyl)sulfanylacetamide?
The canonical SMILES for N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-(2-methylphenyl)sulfanylacetamide is Cc1ccccc1SCC(=O)Nc1ccc(N2CCN(C)CC2)c(C)c1.
What is the InChIKey of N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-(2-methylphenyl)sulfanylacetamide?
The InChIKey is MJECUNRHJYQEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3OS/c1-16-6-4-5-7-20(16)26-15-21(25)22-18-8-9-19(17(2)14-18)24-12-10-23(3)11-13-24/h4-9,14H,10-13,15H2,1-3H3,(H,22,25).
What are the key properties of N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-(2-methylphenyl)sulfanylacetamide?
N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-(2-methylphenyl)sulfanylacetamide has a molecular weight of 369.53 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-(2-methylphenyl)sulfanylacetamide is sourced from PubChem (CID 39726957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).