2-(4-methylphenyl)sulfanyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide

C21H27N3OS — CID 99970874

IUPAC2-(4-methylphenyl)sulfanyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide
SMILESCc1ccc(SCC(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1
InChIInChI=1S/C21H27N3OS/c1-17-3-9-20(10-4-17)26-16-21(25)22-15-18-5-7-19(8-6-18)24-13-11-23(2)12-14-24/h3-10H,11-16H2,1-2H3,(H,22,25)
InChIKeyZJVHBILKCACCOH-UHFFFAOYSA-N
MW369.53 g/mol
LogP3.16
Rot. Bonds6

About 2-(4-methylphenyl)sulfanyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide

2-(4-methylphenyl)sulfanyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide (PubChem CID 99970874) has the molecular formula C21H27N3OS and a molecular weight of 369.53 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfanyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfanyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide
PubChem CID99970874
Molecular FormulaC21H27N3OS
Molecular Weight369.53 g/mol
Exact Mass369.19
IUPAC Name2-(4-methylphenyl)sulfanyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide
SMILESCc1ccc(SCC(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1
InChIInChI=1S/C21H27N3OS/c1-17-3-9-20(10-4-17)26-16-21(25)22-15-18-5-7-19(8-6-18)24-13-11-23(2)12-14-24/h3-10H,11-16H2,1-2H3,(H,22,25)
InChIKeyZJVHBILKCACCOH-UHFFFAOYSA-N
XLogP3.16
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108899107
N-[(4-imidazol-1-ylphenyl)methyl]-2-(4-methylphenyl)sulfanylacetamide
CID 46772928
N,N-diethyl-4-[[[2-(4-methylphenyl)sulfanylacetyl]amino]methyl]benzamide
CID 34827481
N-[(4-methylphenyl)methyl]-3-(4-phenylpiperazin-1-yl)propanamide
CID 109019767
2-methyl-N-[4-[[[2-(4-methylphenyl)sulfanylacetyl]amino]methyl]phenyl]propanamide
CID 51332839
3-(4-chlorophenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]propanamide
CID 100590839
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 99970925
N-[(4-methoxyphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]acetamide
CID 108998649
N-[(4-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)pyridine-2-carboxamide
CID 109208236
N-[(4-fluorophenyl)methyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 2629170
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-propan-2-ylbenzamide
CID 110405180
3-(4-methylphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]propanamide
CID 110615443

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfanyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide?
The IUPAC name of 2-(4-methylphenyl)sulfanyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide (CID 99970874) is 2-(4-methylphenyl)sulfanyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(4-methylphenyl)sulfanyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(4-methylphenyl)sulfanyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide is Cc1ccc(SCC(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfanyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide?
The InChIKey is ZJVHBILKCACCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3OS/c1-17-3-9-20(10-4-17)26-16-21(25)22-15-18-5-7-19(8-6-18)24-13-11-23(2)12-14-24/h3-10H,11-16H2,1-2H3,(H,22,25).
What are the key properties of 2-(4-methylphenyl)sulfanyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide?
2-(4-methylphenyl)sulfanyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide has a molecular weight of 369.53 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfanyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 99970874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).