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

C21H34N6OS+2 — CID 9245279

IUPACN-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
SMILESCc1ccccc1-c1nn(C[NH+]2CC[NH+](CC(=O)NC(C)(C)C)CC2)c(=S)n1C
InChIInChI=1S/C21H32N6OS/c1-16-8-6-7-9-17(16)19-23-27(20(29)24(19)5)15-26-12-10-25(11-13-26)14-18(28)22-21(2,3)4/h6-9H,10-15H2,1-5H3,(H,22,28)/p+2
InChIKeyXXKYSVFKOQYCJH-UHFFFAOYSA-P
MW418.61 g/mol
LogP-0.42
Rot. Bonds5

About 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

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 (PubChem CID 9245279) has the molecular formula C21H34N6OS+2 and a molecular weight of 418.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID9245279
Molecular FormulaC21H34N6OS+2
Molecular Weight418.61 g/mol
Exact Mass418.25
IUPAC NameN-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
SMILESCc1ccccc1-c1nn(C[NH+]2CC[NH+](CC(=O)NC(C)(C)C)CC2)c(=S)n1C
InChIInChI=1S/C21H32N6OS/c1-16-8-6-7-9-17(16)19-23-27(20(29)24(19)5)15-26-12-10-25(11-13-26)14-18(28)22-21(2,3)4/h6-9H,10-15H2,1-5H3,(H,22,28)/p+2
InChIKeyXXKYSVFKOQYCJH-UHFFFAOYSA-P
XLogP-0.42
TPSA60.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.61
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-[[5-(2-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9245165
N-tert-butyl-2-[4-[[3-(2,3-dimethylphenyl)-2-sulfanylideneimidazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9245401
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2-methylphenyl)acetamide
CID 9130970
N-tert-butyl-2-[4-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]acetamide
CID 9245157
N-cyclopropyl-2-[4-[(4-ethyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9282100
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 9131013
4-ethyl-5-(2-methylphenyl)-2-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione
CID 9193591
4-methyl-5-(2-methylphenyl)-2-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,2,4-triazole-3-thione
CID 9321604
methyl (2R)-4-[[3-(2-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate
CID 9233609
methyl (2R)-4-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate
CID 9233220
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccccc1-c1nn(C[NH+]2CC[NH+](CC(=O)NC(C)(C)C)CC2)c(=S)n1C.
What is the InChIKey of 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?
The InChIKey is XXKYSVFKOQYCJH-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H32N6OS/c1-16-8-6-7-9-17(16)19-23-27(20(29)24(19)5)15-26-12-10-25(11-13-26)14-18(28)22-21(2,3)4/h6-9H,10-15H2,1-5H3,(H,22,28)/p+2.
What are the key properties of 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?
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 has a molecular weight of 418.61 g/mol, XLogP of -0.42, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 9245279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).