2-[4-[(3-benzyl-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazine-1,4-diium-1-yl]-N-cyclopropylacetamide

C21H32N6OS+2 — CID 9282141

IUPAC2-[4-[(3-benzyl-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazine-1,4-diium-1-yl]-N-cyclopropylacetamide
SMILESCCn1c(Cc2ccccc2)nn(C[NH+]2CC[NH+](CC(=O)NC3CC3)CC2)c1=S
InChIInChI=1S/C21H30N6OS/c1-2-26-19(14-17-6-4-3-5-7-17)23-27(21(26)29)16-25-12-10-24(11-13-25)15-20(28)22-18-8-9-18/h3-7,18H,2,8-16H2,1H3,(H,22,28)/p+2
InChIKeyWVLKUMLYEMHXEJ-UHFFFAOYSA-P
MW416.60 g/mol
LogP-0.96
Rot. Bonds8

About 2-[4-[(3-benzyl-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazine-1,4-diium-1-yl]-N-cyclopropylacetamide

2-[4-[(3-benzyl-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazine-1,4-diium-1-yl]-N-cyclopropylacetamide (PubChem CID 9282141) has the molecular formula C21H32N6OS+2 and a molecular weight of 416.60 g/mol. Its IUPAC name is 2-[4-[(3-benzyl-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazine-1,4-diium-1-yl]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[4-[(3-benzyl-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazine-1,4-diium-1-yl]-N-cyclopropylacetamide
PubChem CID9282141
Molecular FormulaC21H32N6OS+2
Molecular Weight416.60 g/mol
Exact Mass416.23
IUPAC Name2-[4-[(3-benzyl-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazine-1,4-diium-1-yl]-N-cyclopropylacetamide
SMILESCCn1c(Cc2ccccc2)nn(C[NH+]2CC[NH+](CC(=O)NC3CC3)CC2)c1=S
InChIInChI=1S/C21H30N6OS/c1-2-26-19(14-17-6-4-3-5-7-17)23-27(21(26)29)16-25-12-10-24(11-13-25)15-20(28)22-18-8-9-18/h3-7,18H,2,8-16H2,1H3,(H,22,28)/p+2
InChIKeyWVLKUMLYEMHXEJ-UHFFFAOYSA-P
XLogP-0.96
TPSA60.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.60
LogP ≤ 5-0.96
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-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-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-cycloheptylacetamide
CID 17302824
N-cyclopropyl-2-[4-[[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9282031
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-2-phenylacetamide
CID 5175687
ethyl 1-[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8773087
N-[1-[[4-ethyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-3-phenylpropanamide
CID 55860180
2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(cyclopropylcarbamoyl)acetamide
CID 9443333
N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8595650
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-hydroxyphenyl)piperazin-1-ium-1-yl]-N-(4-methylcyclohexyl)acetamide
CID 8528568
ethyl 1-[2-[[(3S)-1-benzylpyrrolidin-1-ium-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8772973

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-benzyl-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazine-1,4-diium-1-yl]-N-cyclopropylacetamide?
The IUPAC name of 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) is 2-[4-[(3-benzyl-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazine-1,4-diium-1-yl]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[4-[(3-benzyl-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazine-1,4-diium-1-yl]-N-cyclopropylacetamide?
The canonical SMILES for 2-[4-[(3-benzyl-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazine-1,4-diium-1-yl]-N-cyclopropylacetamide is CCn1c(Cc2ccccc2)nn(C[NH+]2CC[NH+](CC(=O)NC3CC3)CC2)c1=S.
What is the InChIKey of 2-[4-[(3-benzyl-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazine-1,4-diium-1-yl]-N-cyclopropylacetamide?
The InChIKey is WVLKUMLYEMHXEJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H30N6OS/c1-2-26-19(14-17-6-4-3-5-7-17)23-27(21(26)29)16-25-12-10-24(11-13-25)15-20(28)22-18-8-9-18/h3-7,18H,2,8-16H2,1H3,(H,22,28)/p+2.
What are the key properties of 2-[4-[(3-benzyl-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazine-1,4-diium-1-yl]-N-cyclopropylacetamide?
2-[4-[(3-benzyl-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazine-1,4-diium-1-yl]-N-cyclopropylacetamide has a molecular weight of 416.60 g/mol, XLogP of -0.96, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-benzyl-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazine-1,4-diium-1-yl]-N-cyclopropylacetamide is sourced from PubChem (CID 9282141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).