N-tert-butyl-2-[4-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide

C20H33N7OS+2 — CID 9245380

IUPACN-tert-butyl-2-[4-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCc1cccc(-n2nnn(C[NH+]3CC[NH+](CC(=O)NC(C)(C)C)CC3)c2=S)c1C
InChIInChI=1S/C20H31N7OS/c1-15-7-6-8-17(16(15)2)27-19(29)26(22-23-27)14-25-11-9-24(10-12-25)13-18(28)21-20(3,4)5/h6-8H,9-14H2,1-5H3,(H,21,28)/p+2
InChIKeyCEFSNBYXRFLQGD-UHFFFAOYSA-P
MW419.60 g/mol
LogP-0.93
Rot. Bonds5

About N-tert-butyl-2-[4-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide

N-tert-butyl-2-[4-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 9245380) has the molecular formula C20H33N7OS+2 and a molecular weight of 419.60 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID9245380
Molecular FormulaC20H33N7OS+2
Molecular Weight419.60 g/mol
Exact Mass419.25
IUPAC NameN-tert-butyl-2-[4-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCc1cccc(-n2nnn(C[NH+]3CC[NH+](CC(=O)NC(C)(C)C)CC3)c2=S)c1C
InChIInChI=1S/C20H31N7OS/c1-15-7-6-8-17(16(15)2)27-19(29)26(22-23-27)14-25-11-9-24(10-12-25)13-18(28)21-20(3,4)5/h6-8H,9-14H2,1-5H3,(H,21,28)/p+2
InChIKeyCEFSNBYXRFLQGD-UHFFFAOYSA-P
XLogP-0.93
TPSA73.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.60
LogP ≤ 5-0.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-[4-[[3-(2,3-dimethylphenyl)-2-sulfanylideneimidazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9245401
ethyl 1-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidin-1-ium-4-carboxylate
CID 9245475
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
1-(2,3-dimethylphenyl)-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]tetrazole-5-thione
CID 9241938
1-(2,3-dimethylphenyl)-4-[[4-(thiophen-3-ylmethyl)piperazine-1,4-diium-1-yl]methyl]tetrazole-5-thione
CID 9332223
N-cyclopropyl-2-[4-[[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9282031
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 9131013
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2-methylphenyl)acetamide
CID 9130970
ethyl 1-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidine-4-carboxylate
CID 9245476
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
methyl (2S,4R)-1-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 11938221
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

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[4-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide (CID 9245380) is N-tert-butyl-2-[4-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide is Cc1cccc(-n2nnn(C[NH+]3CC[NH+](CC(=O)NC(C)(C)C)CC3)c2=S)c1C.
What is the InChIKey of N-tert-butyl-2-[4-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is CEFSNBYXRFLQGD-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H31N7OS/c1-15-7-6-8-17(16(15)2)27-19(29)26(22-23-27)14-25-11-9-24(10-12-25)13-18(28)21-20(3,4)5/h6-8H,9-14H2,1-5H3,(H,21,28)/p+2.
What are the key properties of N-tert-butyl-2-[4-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide?
N-tert-butyl-2-[4-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 419.60 g/mol, XLogP of -0.93, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 9245380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).