2-[4-[(4-benzyl-3-cyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide

C27H34N6OS — CID 29105999

IUPAC2-[4-[(4-benzyl-3-cyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CN1CCN(Cn2nc(C3CC3)n(Cc3ccccc3)c2=S)CC1
InChIInChI=1S/C27H34N6OS/c1-20-7-6-8-21(2)25(20)28-24(34)18-30-13-15-31(16-14-30)19-33-27(35)32(26(29-33)23-11-12-23)17-22-9-4-3-5-10-22/h3-10,23H,11-19H2,1-2H3,(H,28,34)
InChIKeyUNLMOCKFLFZBMC-UHFFFAOYSA-N
MW490.68 g/mol
LogP4.17
Rot. Bonds8

About 2-[4-[(4-benzyl-3-cyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide

2-[4-[(4-benzyl-3-cyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 29105999) has the molecular formula C27H34N6OS and a molecular weight of 490.68 g/mol. Its IUPAC name is 2-[4-[(4-benzyl-3-cyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(4-benzyl-3-cyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
PubChem CID29105999
Molecular FormulaC27H34N6OS
Molecular Weight490.68 g/mol
Exact Mass490.25
IUPAC Name2-[4-[(4-benzyl-3-cyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CN1CCN(Cn2nc(C3CC3)n(Cc3ccccc3)c2=S)CC1
InChIInChI=1S/C27H34N6OS/c1-20-7-6-8-21(2)25(20)28-24(34)18-30-13-15-31(16-14-30)19-33-27(35)32(26(29-33)23-11-12-23)17-22-9-4-3-5-10-22/h3-10,23H,11-19H2,1-2H3,(H,28,34)
InChIKeyUNLMOCKFLFZBMC-UHFFFAOYSA-N
XLogP4.17
TPSA58.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.68
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-5-cyclopropyl-2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 27394162
N-(4-acetamidophenyl)-2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide
CID 121118332
3-[[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]benzoic acid
CID 122028519
2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 121118284
2-[4-(6-cyclopropylpyrimidin-4-yl)piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 136559335
ethyl 2-[[2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetyl]amino]acetate
CID 121118349
N-[1-[(3-cyclopropyl-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-2-methylbenzamide
CID 55861849
2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(4-cyanophenyl)acetamide
CID 121118302
2-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 56509640
2-[4-[(2S,4R)-2-benzylpiperidin-4-yl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 86619162
N-(2,3-dimethylphenyl)-2-[4-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]acetamide
CID 29104160
2-(4-benzylpiperazin-1-yl)-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 36845381

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-benzyl-3-cyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[4-[(4-benzyl-3-cyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide (CID 29105999) is 2-[4-[(4-benzyl-3-cyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(4-benzyl-3-cyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[4-[(4-benzyl-3-cyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide is Cc1cccc(C)c1NC(=O)CN1CCN(Cn2nc(C3CC3)n(Cc3ccccc3)c2=S)CC1.
What is the InChIKey of 2-[4-[(4-benzyl-3-cyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is UNLMOCKFLFZBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6OS/c1-20-7-6-8-21(2)25(20)28-24(34)18-30-13-15-31(16-14-30)19-33-27(35)32(26(29-33)23-11-12-23)17-22-9-4-3-5-10-22/h3-10,23H,11-19H2,1-2H3,(H,28,34).
What are the key properties of 2-[4-[(4-benzyl-3-cyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
2-[4-[(4-benzyl-3-cyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 490.68 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-benzyl-3-cyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 29105999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).