N-tert-butyl-2-[4-[[3-(2,3-dimethylphenyl)-2-sulfanylideneimidazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide

C22H35N5OS+2 — CID 9245401

IUPACN-tert-butyl-2-[4-[[3-(2,3-dimethylphenyl)-2-sulfanylideneimidazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCc1cccc(-n2ccn(C[NH+]3CC[NH+](CC(=O)NC(C)(C)C)CC3)c2=S)c1C
InChIInChI=1S/C22H33N5OS/c1-17-7-6-8-19(18(17)2)27-14-13-26(21(27)29)16-25-11-9-24(10-12-25)15-20(28)23-22(3,4)5/h6-8,13-14H,9-12,15-16H2,1-5H3,(H,23,28)/p+2
InChIKeyBAZJOBDBIFXRIV-UHFFFAOYSA-P
MW417.62 g/mol
LogP0.28
Rot. Bonds5

About N-tert-butyl-2-[4-[[3-(2,3-dimethylphenyl)-2-sulfanylideneimidazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide

N-tert-butyl-2-[4-[[3-(2,3-dimethylphenyl)-2-sulfanylideneimidazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 9245401) has the molecular formula C22H35N5OS+2 and a molecular weight of 417.62 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[[3-(2,3-dimethylphenyl)-2-sulfanylideneimidazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-[[3-(2,3-dimethylphenyl)-2-sulfanylideneimidazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID9245401
Molecular FormulaC22H35N5OS+2
Molecular Weight417.62 g/mol
Exact Mass417.26
IUPAC NameN-tert-butyl-2-[4-[[3-(2,3-dimethylphenyl)-2-sulfanylideneimidazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCc1cccc(-n2ccn(C[NH+]3CC[NH+](CC(=O)NC(C)(C)C)CC3)c2=S)c1C
InChIInChI=1S/C22H33N5OS/c1-17-7-6-8-19(18(17)2)27-14-13-26(21(27)29)16-25-11-9-24(10-12-25)15-20(28)23-22(3,4)5/h6-8,13-14H,9-12,15-16H2,1-5H3,(H,23,28)/p+2
InChIKeyBAZJOBDBIFXRIV-UHFFFAOYSA-P
XLogP0.28
TPSA47.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.62
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-tert-butyl-2-[4-[[3-(2,3-dimethylphenyl)-2-sulfanylideneimidazol-1-yl]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-tert-butyl-2-[4-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9245380
N-tert-butyl-2-[4-[[4-methyl-3-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9245279
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 9131013
1-(2,3-dimethylphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione
CID 9243485
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2-methylphenyl)acetamide
CID 9130970
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-methylphenyl)acetamide
CID 9435104
N-tert-butyl-2-[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide
CID 111238432
1-(2-methylphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione
CID 9243478
N-butyl-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide
CID 8582982
N-(2,3-dimethylphenyl)-2-[4-[(4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9279952
2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetate
CID 42182596
N-tert-butyl-2-(4-methylindol-1-yl)acetamide
CID 116620352

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[[3-(2,3-dimethylphenyl)-2-sulfanylideneimidazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[4-[[3-(2,3-dimethylphenyl)-2-sulfanylideneimidazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide (CID 9245401) is N-tert-butyl-2-[4-[[3-(2,3-dimethylphenyl)-2-sulfanylideneimidazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-[[3-(2,3-dimethylphenyl)-2-sulfanylideneimidazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-[[3-(2,3-dimethylphenyl)-2-sulfanylideneimidazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide is Cc1cccc(-n2ccn(C[NH+]3CC[NH+](CC(=O)NC(C)(C)C)CC3)c2=S)c1C.
What is the InChIKey of N-tert-butyl-2-[4-[[3-(2,3-dimethylphenyl)-2-sulfanylideneimidazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is BAZJOBDBIFXRIV-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H33N5OS/c1-17-7-6-8-19(18(17)2)27-14-13-26(21(27)29)16-25-11-9-24(10-12-25)15-20(28)23-22(3,4)5/h6-8,13-14H,9-12,15-16H2,1-5H3,(H,23,28)/p+2.
What are the key properties of N-tert-butyl-2-[4-[[3-(2,3-dimethylphenyl)-2-sulfanylideneimidazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide?
N-tert-butyl-2-[4-[[3-(2,3-dimethylphenyl)-2-sulfanylideneimidazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 417.62 g/mol, XLogP of 0.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-[[3-(2,3-dimethylphenyl)-2-sulfanylideneimidazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 9245401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).