N-(3-methylphenyl)-2-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]sulfanylacetamide

C20H25N4O2S+ — CID 9255116

IUPACN-(3-methylphenyl)-2-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]sulfanylacetamide
SMILESCc1cccc(NC(=O)CSCC(=O)N2CCN(c3cc[nH+]cc3)CC2)c1
InChIInChI=1S/C20H24N4O2S/c1-16-3-2-4-17(13-16)22-19(25)14-27-15-20(26)24-11-9-23(10-12-24)18-5-7-21-8-6-18/h2-8,13H,9-12,14-15H2,1H3,(H,22,25)/p+1
InChIKeyCYIPZYUVPZHPNR-UHFFFAOYSA-O
MW385.51 g/mol
LogP1.83
Rot. Bonds6

About N-(3-methylphenyl)-2-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]sulfanylacetamide

N-(3-methylphenyl)-2-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]sulfanylacetamide (PubChem CID 9255116) has the molecular formula C20H25N4O2S+ and a molecular weight of 385.51 g/mol. Its IUPAC name is N-(3-methylphenyl)-2-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-2-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]sulfanylacetamide
PubChem CID9255116
Molecular FormulaC20H25N4O2S+
Molecular Weight385.51 g/mol
Exact Mass385.17
IUPAC NameN-(3-methylphenyl)-2-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]sulfanylacetamide
SMILESCc1cccc(NC(=O)CSCC(=O)N2CCN(c3cc[nH+]cc3)CC2)c1
InChIInChI=1S/C20H24N4O2S/c1-16-3-2-4-17(13-16)22-19(25)14-27-15-20(26)24-11-9-23(10-12-24)18-5-7-21-8-6-18/h2-8,13H,9-12,14-15H2,1H3,(H,22,25)/p+1
InChIKeyCYIPZYUVPZHPNR-UHFFFAOYSA-O
XLogP1.83
TPSA66.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(3-methylphenyl)-2-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]sulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 9146230
2-[2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 55860099
2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 55656628
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide
CID 42311026
2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 42906074
2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 967041
N-(3-methylphenyl)-2-[2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-2-oxoethyl]sulfanylacetamide
CID 43044624
2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 39075982
2-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 9095730
N-(3-methylphenyl)-2-[2-oxo-2-(2-phenylmorpholin-4-yl)ethyl]sulfanylacetamide
CID 134039965
N-(4-fluorophenyl)-2-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]sulfanylacetamide
CID 9254916
N-(5-methyl-1,2-oxazol-3-yl)-2-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]sulfanylacetamide
CID 9255143

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-2-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]sulfanylacetamide?
The IUPAC name of N-(3-methylphenyl)-2-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]sulfanylacetamide (CID 9255116) is N-(3-methylphenyl)-2-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]sulfanylacetamide.
What is the SMILES notation for N-(3-methylphenyl)-2-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]sulfanylacetamide?
The canonical SMILES for N-(3-methylphenyl)-2-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]sulfanylacetamide is Cc1cccc(NC(=O)CSCC(=O)N2CCN(c3cc[nH+]cc3)CC2)c1.
What is the InChIKey of N-(3-methylphenyl)-2-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]sulfanylacetamide?
The InChIKey is CYIPZYUVPZHPNR-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24N4O2S/c1-16-3-2-4-17(13-16)22-19(25)14-27-15-20(26)24-11-9-23(10-12-24)18-5-7-21-8-6-18/h2-8,13H,9-12,14-15H2,1H3,(H,22,25)/p+1.
What are the key properties of N-(3-methylphenyl)-2-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]sulfanylacetamide?
N-(3-methylphenyl)-2-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]sulfanylacetamide has a molecular weight of 385.51 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-2-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]sulfanylacetamide is sourced from PubChem (CID 9255116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).