N-(1-benzylpiperidin-3-yl)-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

C25H31N5O2S — CID 55655400

IUPACN-(1-benzylpiperidin-3-yl)-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESCCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)NC2CCCN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C25H31N5O2S/c1-2-32-22-12-10-20(11-13-22)24-27-28-25(33)30(24)16-14-23(31)26-21-9-6-15-29(18-21)17-19-7-4-3-5-8-19/h3-5,7-8,10-13,21H,2,6,9,14-18H2,1H3,(H,26,31)(H,28,33)
InChIKeyTUUAJTSTCWDWCB-UHFFFAOYSA-N
MW465.62 g/mol
LogP4.18
Rot. Bonds9

About N-(1-benzylpiperidin-3-yl)-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

N-(1-benzylpiperidin-3-yl)-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (PubChem CID 55655400) has the molecular formula C25H31N5O2S and a molecular weight of 465.62 g/mol. Its IUPAC name is N-(1-benzylpiperidin-3-yl)-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-3-yl)-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
PubChem CID55655400
Molecular FormulaC25H31N5O2S
Molecular Weight465.62 g/mol
Exact Mass465.22
IUPAC NameN-(1-benzylpiperidin-3-yl)-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESCCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)NC2CCCN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C25H31N5O2S/c1-2-32-22-12-10-20(11-13-22)24-27-28-25(33)30(24)16-14-23(31)26-21-9-6-15-29(18-21)17-19-7-4-3-5-8-19/h3-5,7-8,10-13,21H,2,6,9,14-18H2,1H3,(H,26,31)(H,28,33)
InChIKeyTUUAJTSTCWDWCB-UHFFFAOYSA-N
XLogP4.18
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(1-benzylpiperidin-3-yl)-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-3-yl)-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of N-(1-benzylpiperidin-3-yl)-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (CID 55655400) is N-(1-benzylpiperidin-3-yl)-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for N-(1-benzylpiperidin-3-yl)-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for N-(1-benzylpiperidin-3-yl)-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is CCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)NC2CCCN(Cc3ccccc3)C2)cc1.
What is the InChIKey of N-(1-benzylpiperidin-3-yl)-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The InChIKey is TUUAJTSTCWDWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2S/c1-2-32-22-12-10-20(11-13-22)24-27-28-25(33)30(24)16-14-23(31)26-21-9-6-15-29(18-21)17-19-7-4-3-5-8-19/h3-5,7-8,10-13,21H,2,6,9,14-18H2,1H3,(H,26,31)(H,28,33).
What are the key properties of N-(1-benzylpiperidin-3-yl)-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
N-(1-benzylpiperidin-3-yl)-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide has a molecular weight of 465.62 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-3-yl)-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 55655400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).