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

C20H30N6OS+2 — CID 9279952

IUPACN-(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
SMILESC=CCn1cnn(C[NH+]2CC[NH+](CC(=O)Nc3cccc(C)c3C)CC2)c1=S
InChIInChI=1S/C20H28N6OS/c1-4-8-25-14-21-26(20(25)28)15-24-11-9-23(10-12-24)13-19(27)22-18-7-5-6-16(2)17(18)3/h4-7,14H,1,8-13,15H2,2-3H3,(H,22,27)/p+2
InChIKeyHHBKRELURHFPAD-UHFFFAOYSA-P
MW402.57 g/mol
LogP-0.40
Rot. Bonds7

About 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

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 (PubChem CID 9279952) has the molecular formula C20H30N6OS+2 and a molecular weight of 402.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID9279952
Molecular FormulaC20H30N6OS+2
Molecular Weight402.57 g/mol
Exact Mass402.22
IUPAC NameN-(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
SMILESC=CCn1cnn(C[NH+]2CC[NH+](CC(=O)Nc3cccc(C)c3C)CC2)c1=S
InChIInChI=1S/C20H28N6OS/c1-4-8-25-14-21-26(20(25)28)15-24-11-9-23(10-12-24)13-19(27)22-18-7-5-6-16(2)17(18)3/h4-7,14H,1,8-13,15H2,2-3H3,(H,22,27)/p+2
InChIKeyHHBKRELURHFPAD-UHFFFAOYSA-P
XLogP-0.40
TPSA60.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.57
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dimethylphenyl)-2-[4-[(4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]acetamide
CID 9279953
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-methylphenyl)acetamide
CID 9435104
N-(2,3-dimethylphenyl)-2-[4-(prop-2-enylcarbamothioyl)piperazin-1-ium-1-yl]acetamide
CID 9215160
N-(2,3-dimethylphenyl)-2-[4-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8694729
N-(3-chloro-2-methylphenyl)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9435108
N-cyclopentyl-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9118004
N-(2,3-dimethylphenyl)-2-[4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8694504
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-propylacetamide
CID 9435238
N-(2,3-dimethylphenyl)-2-[4-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8711910
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 9131013
N-(2,3-dimethylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 2060925
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-ethylphenyl)acetamide
CID 9435166

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCn1cnn(C[NH+]2CC[NH+](CC(=O)Nc3cccc(C)c3C)CC2)c1=S.
What is the InChIKey of 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?
The InChIKey is HHBKRELURHFPAD-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H28N6OS/c1-4-8-25-14-21-26(20(25)28)15-24-11-9-23(10-12-24)13-19(27)22-18-7-5-6-16(2)17(18)3/h4-7,14H,1,8-13,15H2,2-3H3,(H,22,27)/p+2.
What are the key properties of 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?
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 has a molecular weight of 402.57 g/mol, XLogP of -0.40, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 9279952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).