2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-piperidin-1-yl-2-pyridinyl)acetamide

C21H24N6OS — CID 78878181

IUPAC2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-piperidin-1-yl-2-pyridinyl)acetamide
SMILESCc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2ccc(N3CCCCC3)cn2)cc1
InChIInChI=1S/C21H24N6OS/c1-15-5-7-16(8-6-15)20-24-25-21(29)27(20)14-19(28)23-18-10-9-17(13-22-18)26-11-3-2-4-12-26/h5-10,13H,2-4,11-12,14H2,1H3,(H,25,29)(H,22,23,28)
InChIKeyIKQNEBXXNYYFRD-UHFFFAOYSA-N
MW408.53 g/mol
LogP3.94
Rot. Bonds5

About 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-piperidin-1-yl-2-pyridinyl)acetamide

2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-piperidin-1-yl-2-pyridinyl)acetamide (PubChem CID 78878181) has the molecular formula C21H24N6OS and a molecular weight of 408.53 g/mol. Its IUPAC name is 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-piperidin-1-yl-2-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-piperidin-1-yl-2-pyridinyl)acetamide
PubChem CID78878181
Molecular FormulaC21H24N6OS
Molecular Weight408.53 g/mol
Exact Mass408.17
IUPAC Name2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-piperidin-1-yl-2-pyridinyl)acetamide
SMILESCc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2ccc(N3CCCCC3)cn2)cc1
InChIInChI=1S/C21H24N6OS/c1-15-5-7-16(8-6-15)20-24-25-21(29)27(20)14-19(28)23-18-10-9-17(13-22-18)26-11-3-2-4-12-26/h5-10,13H,2-4,11-12,14H2,1H3,(H,25,29)(H,22,23,28)
InChIKeyIKQNEBXXNYYFRD-UHFFFAOYSA-N
XLogP3.94
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-morpholin-4-yl-2-pyridinyl)acetamide
CID 22831253
N-(5-pyrrolidin-1-yl-2-pyridinyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 32949771
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-phenylpyrimidin-5-yl)acetamide
CID 134056285
N-[5-(azepan-1-yl)-2-pyridinyl]propanamide
CID 39072195
4-methyl-N-(5-pyrrolidin-1-yl-2-pyridinyl)benzamide
CID 32947923
N-(2-methylphenyl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 27167200
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 31642761
N-[(1R,2R)-2-hydroxycyclopentyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 99635724
N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(4-piperidin-1-ylphenyl)methyl]propanamide
CID 24551967
5-methyl-N-(5-piperidin-1-yl-2-pyridinyl)-1H-indazole-3-carboxamide
CID 78878139
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone
CID 31611966
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(1-methylpiperidin-4-yl)acetamide
CID 30828683

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-piperidin-1-yl-2-pyridinyl)acetamide?
The IUPAC name of 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-piperidin-1-yl-2-pyridinyl)acetamide (CID 78878181) is 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-piperidin-1-yl-2-pyridinyl)acetamide.
What is the SMILES notation for 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-piperidin-1-yl-2-pyridinyl)acetamide?
The canonical SMILES for 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-piperidin-1-yl-2-pyridinyl)acetamide is Cc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2ccc(N3CCCCC3)cn2)cc1.
What is the InChIKey of 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-piperidin-1-yl-2-pyridinyl)acetamide?
The InChIKey is IKQNEBXXNYYFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6OS/c1-15-5-7-16(8-6-15)20-24-25-21(29)27(20)14-19(28)23-18-10-9-17(13-22-18)26-11-3-2-4-12-26/h5-10,13H,2-4,11-12,14H2,1H3,(H,25,29)(H,22,23,28).
What are the key properties of 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-piperidin-1-yl-2-pyridinyl)acetamide?
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-piperidin-1-yl-2-pyridinyl)acetamide has a molecular weight of 408.53 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-piperidin-1-yl-2-pyridinyl)acetamide is sourced from PubChem (CID 78878181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).