N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide

C21H25N5OS2 — CID 24551997

IUPACN-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
SMILESCN(Cc1ccc(N2CCCCC2)cc1)C(=O)Cn1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C21H25N5OS2/c1-24(14-16-7-9-17(10-8-16)25-11-3-2-4-12-25)19(27)15-26-20(22-23-21(26)28)18-6-5-13-29-18/h5-10,13H,2-4,11-12,14-15H2,1H3,(H,23,28)
InChIKeyFJJMYUPUYNTIRJ-UHFFFAOYSA-N
MW427.60 g/mol
LogP4.32
Rot. Bonds6

About N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide

N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide (PubChem CID 24551997) has the molecular formula C21H25N5OS2 and a molecular weight of 427.60 g/mol. Its IUPAC name is N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide.

Molecular Properties

Compound NameN-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
PubChem CID24551997
Molecular FormulaC21H25N5OS2
Molecular Weight427.60 g/mol
Exact Mass427.15
IUPAC NameN-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
SMILESCN(Cc1ccc(N2CCCCC2)cc1)C(=O)Cn1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C21H25N5OS2/c1-24(14-16-7-9-17(10-8-16)25-11-3-2-4-12-25)19(27)15-26-20(22-23-21(26)28)18-6-5-13-29-18/h5-10,13H,2-4,11-12,14-15H2,1H3,(H,23,28)
InChIKeyFJJMYUPUYNTIRJ-UHFFFAOYSA-N
XLogP4.32
TPSA57.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.60
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(2-bromophenyl)methyl]-N-methyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 31215689
N-cyclohexyl-N-methyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 27670704
N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(4-piperidin-1-ylphenyl)methyl]propanamide
CID 24551967
N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 36518221
N-(5-pyrrolidin-1-yl-2-pyridinyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 32949771
N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 27784209
N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 18119310
N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 18114217
1-(3,5-dimethylpiperidin-1-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)ethanone
CID 43016805
N-methyl-N-[(2-methylphenyl)methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 18114066
N-cyclohexyl-N-methyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 29263320
N'-benzyl-N'-phenyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetohydrazide
CID 39476748

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?
The IUPAC name of N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide (CID 24551997) is N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide.
What is the SMILES notation for N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?
The canonical SMILES for N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide is CN(Cc1ccc(N2CCCCC2)cc1)C(=O)Cn1c(-c2cccs2)n[nH]c1=S.
What is the InChIKey of N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?
The InChIKey is FJJMYUPUYNTIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS2/c1-24(14-16-7-9-17(10-8-16)25-11-3-2-4-12-25)19(27)15-26-20(22-23-21(26)28)18-6-5-13-29-18/h5-10,13H,2-4,11-12,14-15H2,1H3,(H,23,28).
What are the key properties of N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?
N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide has a molecular weight of 427.60 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 24551997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).