N-(2,6-dimethylphenyl)-2-[4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

C22H31N3OS+2 — CID 8744737

IUPACN-(2,6-dimethylphenyl)-2-[4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCSc1ccc(C[NH+]2CC[NH+](CC(=O)Nc3c(C)cccc3C)CC2)cc1
InChIInChI=1S/C22H29N3OS/c1-17-5-4-6-18(2)22(17)23-21(26)16-25-13-11-24(12-14-25)15-19-7-9-20(27-3)10-8-19/h4-10H,11-16H2,1-3H3,(H,23,26)/p+2
InChIKeyPSBUTBAKLRVQLY-UHFFFAOYSA-P
MW385.58 g/mol
LogP0.95
Rot. Bonds6

About N-(2,6-dimethylphenyl)-2-[4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

N-(2,6-dimethylphenyl)-2-[4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 8744737) has the molecular formula C22H31N3OS+2 and a molecular weight of 385.58 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID8744737
Molecular FormulaC22H31N3OS+2
Molecular Weight385.58 g/mol
Exact Mass385.22
IUPAC NameN-(2,6-dimethylphenyl)-2-[4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCSc1ccc(C[NH+]2CC[NH+](CC(=O)Nc3c(C)cccc3C)CC2)cc1
InChIInChI=1S/C22H29N3OS/c1-17-5-4-6-18(2)22(17)23-21(26)16-25-13-11-24(12-14-25)15-19-7-9-20(27-3)10-8-19/h4-10H,11-16H2,1-3H3,(H,23,26)/p+2
InChIKeyPSBUTBAKLRVQLY-UHFFFAOYSA-P
XLogP0.95
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.58
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze N-(2,6-dimethylphenyl)-2-[4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide 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

N-(2,6-dimethylphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8744806
2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 9390201
N-(2,6-dimethylphenyl)-2-[4-[(2,5-dimethylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8744627
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide
CID 9435717
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)acetamide
CID 9435761
N-(2,6-dimethylphenyl)-2-[4-(2-phenylethyl)piperazine-1,4-diium-1-yl]acetamide
CID 8917345
N-(2,6-dimethylphenyl)-2-[4-[2-(4-methoxyphenyl)ethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8917394
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 9126768
N-(2,6-dimethylphenyl)-2-[4-[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8917691
2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 9258677
N-(2,6-dimethylphenyl)-2-[(2-piperidin-1-ium-1-ylacetyl)amino]acetamide
CID 8894549
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-hexylacetamide
CID 8917672

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (CID 8744737) is N-(2,6-dimethylphenyl)-2-[4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is CSc1ccc(C[NH+]2CC[NH+](CC(=O)Nc3c(C)cccc3C)CC2)cc1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is PSBUTBAKLRVQLY-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H29N3OS/c1-17-5-4-6-18(2)22(17)23-21(26)16-25-13-11-24(12-14-25)15-19-7-9-20(27-3)10-8-19/h4-10H,11-16H2,1-3H3,(H,23,26)/p+2.
What are the key properties of N-(2,6-dimethylphenyl)-2-[4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
N-(2,6-dimethylphenyl)-2-[4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 385.58 g/mol, XLogP of 0.95, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 8744737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).