1-[[4-ethyl-3-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N-pentylpiperidine-4-carboxamide

C23H35N5OS — CID 78904525

IUPAC1-[[4-ethyl-3-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N-pentylpiperidine-4-carboxamide
SMILESCCCCCNC(=O)C1CCN(Cn2nc(-c3cccc(C)c3)n(CC)c2=S)CC1
InChIInChI=1S/C23H35N5OS/c1-4-6-7-13-24-22(29)19-11-14-26(15-12-19)17-28-23(30)27(5-2)21(25-28)20-10-8-9-18(3)16-20/h8-10,16,19H,4-7,11-15,17H2,1-3H3,(H,24,29)
InChIKeyRYHSJXWUHNDIRU-UHFFFAOYSA-N
MW429.63 g/mol
LogP4.39
Rot. Bonds9

About 1-[[4-ethyl-3-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N-pentylpiperidine-4-carboxamide

1-[[4-ethyl-3-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N-pentylpiperidine-4-carboxamide (PubChem CID 78904525) has the molecular formula C23H35N5OS and a molecular weight of 429.63 g/mol. Its IUPAC name is 1-[[4-ethyl-3-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N-pentylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[4-ethyl-3-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N-pentylpiperidine-4-carboxamide
PubChem CID78904525
Molecular FormulaC23H35N5OS
Molecular Weight429.63 g/mol
Exact Mass429.26
IUPAC Name1-[[4-ethyl-3-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N-pentylpiperidine-4-carboxamide
SMILESCCCCCNC(=O)C1CCN(Cn2nc(-c3cccc(C)c3)n(CC)c2=S)CC1
InChIInChI=1S/C23H35N5OS/c1-4-6-7-13-24-22(29)19-11-14-26(15-12-19)17-28-23(30)27(5-2)21(25-28)20-10-8-9-18(3)16-20/h8-10,16,19H,4-7,11-15,17H2,1-3H3,(H,24,29)
InChIKeyRYHSJXWUHNDIRU-UHFFFAOYSA-N
XLogP4.39
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.63
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[[4-ethyl-3-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N-pentylpiperidine-4-carboxamide 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-butyl-1-[(4-ethyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-N-methylpiperidine-4-carboxamide
CID 78905455
4-ethyl-5-(3-methylphenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
CID 78785988
1-[5-(3-methylphenyl)pyrimidin-2-yl]-N-pentylpiperidine-4-carboxamide
CID 53107235
azepan-1-yl-[1-[(4-ethyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]methanone
CID 9320138
[1-[(4-ethyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-(4-methylphenyl)methanone
CID 55861881
N-butyl-1-[6-(3-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 53062056
1-benzyl-N-pentylpiperidine-4-carboxamide
CID 45011479
N-[3-(azepan-1-yl)propyl]-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38140624
4-methyl-5-(3-methylphenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 17440465
4-N-ethyl-4-N-(3-methylphenyl)-1-N-pentylcyclohexane-1,4-dicarboxamide
CID 109149897
N-[3-(2-chlorophenyl)propyl]-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38140582
(3R)-N-butyl-1-[6-(3-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 93055886

Frequently Asked Questions

What is the IUPAC name of 1-[[4-ethyl-3-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N-pentylpiperidine-4-carboxamide?
The IUPAC name of 1-[[4-ethyl-3-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N-pentylpiperidine-4-carboxamide (CID 78904525) is 1-[[4-ethyl-3-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N-pentylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[[4-ethyl-3-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N-pentylpiperidine-4-carboxamide?
The canonical SMILES for 1-[[4-ethyl-3-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N-pentylpiperidine-4-carboxamide is CCCCCNC(=O)C1CCN(Cn2nc(-c3cccc(C)c3)n(CC)c2=S)CC1.
What is the InChIKey of 1-[[4-ethyl-3-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N-pentylpiperidine-4-carboxamide?
The InChIKey is RYHSJXWUHNDIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5OS/c1-4-6-7-13-24-22(29)19-11-14-26(15-12-19)17-28-23(30)27(5-2)21(25-28)20-10-8-9-18(3)16-20/h8-10,16,19H,4-7,11-15,17H2,1-3H3,(H,24,29).
What are the key properties of 1-[[4-ethyl-3-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N-pentylpiperidine-4-carboxamide?
1-[[4-ethyl-3-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N-pentylpiperidine-4-carboxamide has a molecular weight of 429.63 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-ethyl-3-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N-pentylpiperidine-4-carboxamide is sourced from PubChem (CID 78904525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).