2-[4-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]piperidin-1-yl]-N-phenylacetamide

C24H28N6O2S — CID 16613458

IUPAC2-[4-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]piperidin-1-yl]-N-phenylacetamide
SMILESCc1ccc(-c2n[nH]c(=S)n2CC(=O)NC2CCN(CC(=O)Nc3ccccc3)CC2)cc1
InChIInChI=1S/C24H28N6O2S/c1-17-7-9-18(10-8-17)23-27-28-24(33)30(23)16-22(32)26-20-11-13-29(14-12-20)15-21(31)25-19-5-3-2-4-6-19/h2-10,20H,11-16H2,1H3,(H,25,31)(H,26,32)(H,28,33)
InChIKeyWTTBQFNVGJCVRV-UHFFFAOYSA-N
MW464.60 g/mol
LogP3.14
Rot. Bonds7

About 2-[4-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]piperidin-1-yl]-N-phenylacetamide

2-[4-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]piperidin-1-yl]-N-phenylacetamide (PubChem CID 16613458) has the molecular formula C24H28N6O2S and a molecular weight of 464.60 g/mol. Its IUPAC name is 2-[4-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]piperidin-1-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]piperidin-1-yl]-N-phenylacetamide
PubChem CID16613458
Molecular FormulaC24H28N6O2S
Molecular Weight464.60 g/mol
Exact Mass464.20
IUPAC Name2-[4-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]piperidin-1-yl]-N-phenylacetamide
SMILESCc1ccc(-c2n[nH]c(=S)n2CC(=O)NC2CCN(CC(=O)Nc3ccccc3)CC2)cc1
InChIInChI=1S/C24H28N6O2S/c1-17-7-9-18(10-8-17)23-27-28-24(33)30(23)16-22(32)26-20-11-13-29(14-12-20)15-21(31)25-19-5-3-2-4-6-19/h2-10,20H,11-16H2,1H3,(H,25,31)(H,26,32)(H,28,33)
InChIKeyWTTBQFNVGJCVRV-UHFFFAOYSA-N
XLogP3.14
TPSA95.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 53.14
H-Bond Donors ≤ 53
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-(1-methylpiperidin-4-yl)acetamide
CID 30828683
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 55438106
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 24554314
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-phenylpyrimidin-5-yl)acetamide
CID 134056285
N-(2-anilino-2-oxoethyl)-N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 46415256
N-(2-methylphenyl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 27167200
N-[(1R,2R)-2-hydroxycyclopentyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 99635724
N-[4-(4-ethoxyphenoxy)phenyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 46674384
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]acetamide
CID 46475209
N-[4-(1-adamantyl)phenyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 46560942
2-[4-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]piperidin-1-yl]-N-phenylacetamide
CID 24629861
N-[1-(2-methoxyphenyl)piperidin-3-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 86966316

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]piperidin-1-yl]-N-phenylacetamide?
The IUPAC name of 2-[4-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]piperidin-1-yl]-N-phenylacetamide (CID 16613458) is 2-[4-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]piperidin-1-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[4-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]piperidin-1-yl]-N-phenylacetamide?
The canonical SMILES for 2-[4-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]piperidin-1-yl]-N-phenylacetamide is Cc1ccc(-c2n[nH]c(=S)n2CC(=O)NC2CCN(CC(=O)Nc3ccccc3)CC2)cc1.
What is the InChIKey of 2-[4-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]piperidin-1-yl]-N-phenylacetamide?
The InChIKey is WTTBQFNVGJCVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2S/c1-17-7-9-18(10-8-17)23-27-28-24(33)30(23)16-22(32)26-20-11-13-29(14-12-20)15-21(31)25-19-5-3-2-4-6-19/h2-10,20H,11-16H2,1H3,(H,25,31)(H,26,32)(H,28,33).
What are the key properties of 2-[4-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]piperidin-1-yl]-N-phenylacetamide?
2-[4-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]piperidin-1-yl]-N-phenylacetamide has a molecular weight of 464.60 g/mol, XLogP of 3.14, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]piperidin-1-yl]-N-phenylacetamide is sourced from PubChem (CID 16613458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).