N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(2-methylphenyl)sulfanylpyridine-3-carboxamide

C28H34N4O3S — CID 44586121

IUPACN-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(2-methylphenyl)sulfanylpyridine-3-carboxamide
SMILESCCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Sc2ccccc2C)CC1
InChIInChI=1S/C28H34N4O3S/c1-3-35-25-12-6-5-11-24(25)32-17-15-31(16-18-32)20-22(33)19-30-27(34)23-10-8-14-29-28(23)36-26-13-7-4-9-21(26)2/h4-14,22,33H,3,15-20H2,1-2H3,(H,30,34)
InChIKeyWFGHJFVEEIXRGO-UHFFFAOYSA-N
MW506.67 g/mol
LogP3.85
Rot. Bonds10

About N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(2-methylphenyl)sulfanylpyridine-3-carboxamide

N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(2-methylphenyl)sulfanylpyridine-3-carboxamide (PubChem CID 44586121) has the molecular formula C28H34N4O3S and a molecular weight of 506.67 g/mol. Its IUPAC name is N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(2-methylphenyl)sulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(2-methylphenyl)sulfanylpyridine-3-carboxamide
PubChem CID44586121
Molecular FormulaC28H34N4O3S
Molecular Weight506.67 g/mol
Exact Mass506.24
IUPAC NameN-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(2-methylphenyl)sulfanylpyridine-3-carboxamide
SMILESCCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Sc2ccccc2C)CC1
InChIInChI=1S/C28H34N4O3S/c1-3-35-25-12-6-5-11-24(25)32-17-15-31(16-18-32)20-22(33)19-30-27(34)23-10-8-14-29-28(23)36-26-13-7-4-9-21(26)2/h4-14,22,33H,3,15-20H2,1-2H3,(H,30,34)
InChIKeyWFGHJFVEEIXRGO-UHFFFAOYSA-N
XLogP3.85
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.67
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(2-methylphenyl)sulfanylpyridine-3-carboxamide 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-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(2-methylphenyl)sulfanylpyridine-3-carboxamide?
The IUPAC name of N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(2-methylphenyl)sulfanylpyridine-3-carboxamide (CID 44586121) is N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(2-methylphenyl)sulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(2-methylphenyl)sulfanylpyridine-3-carboxamide?
The canonical SMILES for N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(2-methylphenyl)sulfanylpyridine-3-carboxamide is CCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Sc2ccccc2C)CC1.
What is the InChIKey of N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(2-methylphenyl)sulfanylpyridine-3-carboxamide?
The InChIKey is WFGHJFVEEIXRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3S/c1-3-35-25-12-6-5-11-24(25)32-17-15-31(16-18-32)20-22(33)19-30-27(34)23-10-8-14-29-28(23)36-26-13-7-4-9-21(26)2/h4-14,22,33H,3,15-20H2,1-2H3,(H,30,34).
What are the key properties of N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(2-methylphenyl)sulfanylpyridine-3-carboxamide?
N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(2-methylphenyl)sulfanylpyridine-3-carboxamide has a molecular weight of 506.67 g/mol, XLogP of 3.85, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(2-methylphenyl)sulfanylpyridine-3-carboxamide is sourced from PubChem (CID 44586121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).