N-(2,3-dimethylphenyl)-2-[4-[(4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]acetamide

C20H28N6OS — CID 9279953

IUPACN-(2,3-dimethylphenyl)-2-[4-[(4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]acetamide
SMILESC=CCn1cnn(CN2CCN(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)
InChIKeyHHBKRELURHFPAD-UHFFFAOYSA-N
MW400.55 g/mol
LogP2.43
Rot. Bonds7

About N-(2,3-dimethylphenyl)-2-[4-[(4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]acetamide

N-(2,3-dimethylphenyl)-2-[4-[(4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]acetamide (PubChem CID 9279953) has the molecular formula C20H28N6OS and a molecular weight of 400.55 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]piperazin-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]piperazin-1-yl]acetamide
PubChem CID9279953
Molecular FormulaC20H28N6OS
Molecular Weight400.55 g/mol
Exact Mass400.20
IUPAC NameN-(2,3-dimethylphenyl)-2-[4-[(4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]acetamide
SMILESC=CCn1cnn(CN2CCN(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)
InChIKeyHHBKRELURHFPAD-UHFFFAOYSA-N
XLogP2.43
TPSA58.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(2,3-dimethylphenyl)-2-[4-[(4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,3-dimethylphenyl)-2-[4-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]acetamide
CID 29104160
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
N-(2,3-dimethylphenyl)-2-[4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-1-yl]acetamide
CID 9245431
N-(2,3-dimethylphenyl)-2-[4-[2-oxo-2-(N-prop-2-enylanilino)ethyl]piperazin-1-yl]acetamide
CID 8694626
N-(2,3-dimethylphenyl)-2-morpholin-4-ylacetamide
CID 755358
N-(2,3-dimethylphenyl)-2-[4-(methylcarbamothioyl)piperazin-1-yl]acetamide
CID 9215169
2-[4-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 46809920
N-(2,3-dimethylphenyl)-2-(4-propanoylpiperazin-1-yl)acetamide
CID 27859826
N-(2,3-dimethylphenyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide
CID 17407836
4-[2-(2,3-dimethylanilino)-2-oxoethyl]-N,N-diethylpiperazine-1-carboxamide
CID 37191936
2-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 127417888
N-(2,3-dimethylphenyl)-2-[4-[2-[[(2R)-6-methylheptan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 8694764

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]piperazin-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]piperazin-1-yl]acetamide (CID 9279953) is N-(2,3-dimethylphenyl)-2-[4-[(4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-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]piperazin-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]piperazin-1-yl]acetamide is C=CCn1cnn(CN2CCN(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]piperazin-1-yl]acetamide?
The InChIKey is HHBKRELURHFPAD-UHFFFAOYSA-N. 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).
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]piperazin-1-yl]acetamide?
N-(2,3-dimethylphenyl)-2-[4-[(4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]acetamide has a molecular weight of 400.55 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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]piperazin-1-yl]acetamide is sourced from PubChem (CID 9279953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).