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

C19H29N7OS+2 — CID 9282031

IUPACN-cyclopropyl-2-[4-[[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCc1ccc(-n2nnn(C[NH+]3CC[NH+](CC(=O)NC4CC4)CC3)c2=S)c(C)c1
InChIInChI=1S/C19H27N7OS/c1-14-3-6-17(15(2)11-14)26-19(28)25(21-22-26)13-24-9-7-23(8-10-24)12-18(27)20-16-4-5-16/h3,6,11,16H,4-5,7-10,12-13H2,1-2H3,(H,20,27)/p+2
InChIKeyJZNOPBKUWPEYAG-UHFFFAOYSA-P
MW403.56 g/mol
LogP-1.57
Rot. Bonds6

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

N-cyclopropyl-2-[4-[[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 9282031) has the molecular formula C19H29N7OS+2 and a molecular weight of 403.56 g/mol. Its IUPAC name is N-cyclopropyl-2-[4-[[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[4-[[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID9282031
Molecular FormulaC19H29N7OS+2
Molecular Weight403.56 g/mol
Exact Mass403.21
IUPAC NameN-cyclopropyl-2-[4-[[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCc1ccc(-n2nnn(C[NH+]3CC[NH+](CC(=O)NC4CC4)CC3)c2=S)c(C)c1
InChIInChI=1S/C19H27N7OS/c1-14-3-6-17(15(2)11-14)26-19(28)25(21-22-26)13-24-9-7-23(8-10-24)12-18(27)20-16-4-5-16/h3,6,11,16H,4-5,7-10,12-13H2,1-2H3,(H,20,27)/p+2
InChIKeyJZNOPBKUWPEYAG-UHFFFAOYSA-P
XLogP-1.57
TPSA73.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.56
LogP ≤ 5-1.57
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-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
N-tert-butyl-2-[[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methylamino]acetamide
CID 9280989
[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9317608
[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9323255
2-[4-[(3-benzyl-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazine-1,4-diium-1-yl]-N-cyclopropylacetamide
CID 9282141
N-cycloheptyl-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 5023193
2-[4-[[5-(4-tert-butylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazine-1,4-diium-1-yl]-N-cyclopropylacetamide
CID 9282178
N-cyclopropyl-4-(2,4-dimethylphenyl)piperazine-1-carboxamide
CID 113075398
ethyl 1-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidin-1-ium-4-carboxylate
CID 9245475
2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-(4-methylcyclohexyl)acetamide
CID 8528568
N-cyclopropyl-2-[1-(2,4-dimethylphenyl)benzimidazol-2-yl]sulfanylacetamide
CID 71890946
2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(4-methylcyclohexyl)acetamide
CID 8704491

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[4-[[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-cyclopropyl-2-[4-[[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide (CID 9282031) is N-cyclopropyl-2-[4-[[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-cyclopropyl-2-[4-[[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-cyclopropyl-2-[4-[[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide is Cc1ccc(-n2nnn(C[NH+]3CC[NH+](CC(=O)NC4CC4)CC3)c2=S)c(C)c1.
What is the InChIKey of N-cyclopropyl-2-[4-[[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is JZNOPBKUWPEYAG-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H27N7OS/c1-14-3-6-17(15(2)11-14)26-19(28)25(21-22-26)13-24-9-7-23(8-10-24)12-18(27)20-16-4-5-16/h3,6,11,16H,4-5,7-10,12-13H2,1-2H3,(H,20,27)/p+2.
What are the key properties of N-cyclopropyl-2-[4-[[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide?
N-cyclopropyl-2-[4-[[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 403.56 g/mol, XLogP of -1.57, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[4-[[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 9282031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).