4-[2-[3-(4-benzhydrylpiperidin-1-yl)propoxy]phenyl]-2-pyridin-3-yl-1,3-thiazole

C35H35N3OS — CID 23289346

IUPAC4-[2-[3-(4-benzhydrylpiperidin-1-yl)propoxy]phenyl]-2-pyridin-3-yl-1,3-thiazole
SMILESc1ccc(C(c2ccccc2)C2CCN(CCCOc3ccccc3-c3csc(-c4cccnc4)n3)CC2)cc1
InChIInChI=1S/C35H35N3OS/c1-3-11-27(12-4-1)34(28-13-5-2-6-14-28)29-18-22-38(23-19-29)21-10-24-39-33-17-8-7-16-31(33)32-26-40-35(37-32)30-15-9-20-36-25-30/h1-9,11-17,20,25-26,29,34H,10,18-19,21-24H2
InChIKeyFJUXOBNWEBKBHT-UHFFFAOYSA-N
MW545.75 g/mol
LogP8.19
Rot. Bonds10

About 4-[2-[3-(4-benzhydrylpiperidin-1-yl)propoxy]phenyl]-2-pyridin-3-yl-1,3-thiazole

4-[2-[3-(4-benzhydrylpiperidin-1-yl)propoxy]phenyl]-2-pyridin-3-yl-1,3-thiazole (PubChem CID 23289346) has the molecular formula C35H35N3OS and a molecular weight of 545.75 g/mol. Its IUPAC name is 4-[2-[3-(4-benzhydrylpiperidin-1-yl)propoxy]phenyl]-2-pyridin-3-yl-1,3-thiazole.

Molecular Properties

Compound Name4-[2-[3-(4-benzhydrylpiperidin-1-yl)propoxy]phenyl]-2-pyridin-3-yl-1,3-thiazole
PubChem CID23289346
Molecular FormulaC35H35N3OS
Molecular Weight545.75 g/mol
Exact Mass545.25
IUPAC Name4-[2-[3-(4-benzhydrylpiperidin-1-yl)propoxy]phenyl]-2-pyridin-3-yl-1,3-thiazole
SMILESc1ccc(C(c2ccccc2)C2CCN(CCCOc3ccccc3-c3csc(-c4cccnc4)n3)CC2)cc1
InChIInChI=1S/C35H35N3OS/c1-3-11-27(12-4-1)34(28-13-5-2-6-14-28)29-18-22-38(23-19-29)21-10-24-39-33-17-8-7-16-31(33)32-26-40-35(37-32)30-15-9-20-36-25-30/h1-9,11-17,20,25-26,29,34H,10,18-19,21-24H2
InChIKeyFJUXOBNWEBKBHT-UHFFFAOYSA-N
XLogP8.19
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.75
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-[3-(4-benzhydrylpiperidin-1-yl)propoxy]phenyl]-2-pyridin-3-yl-1,3-thiazole 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 4-[2-[3-(4-benzhydrylpiperidin-1-yl)propoxy]phenyl]-2-pyridin-3-yl-1,3-thiazole?
The IUPAC name of 4-[2-[3-(4-benzhydrylpiperidin-1-yl)propoxy]phenyl]-2-pyridin-3-yl-1,3-thiazole (CID 23289346) is 4-[2-[3-(4-benzhydrylpiperidin-1-yl)propoxy]phenyl]-2-pyridin-3-yl-1,3-thiazole.
What is the SMILES notation for 4-[2-[3-(4-benzhydrylpiperidin-1-yl)propoxy]phenyl]-2-pyridin-3-yl-1,3-thiazole?
The canonical SMILES for 4-[2-[3-(4-benzhydrylpiperidin-1-yl)propoxy]phenyl]-2-pyridin-3-yl-1,3-thiazole is c1ccc(C(c2ccccc2)C2CCN(CCCOc3ccccc3-c3csc(-c4cccnc4)n3)CC2)cc1.
What is the InChIKey of 4-[2-[3-(4-benzhydrylpiperidin-1-yl)propoxy]phenyl]-2-pyridin-3-yl-1,3-thiazole?
The InChIKey is FJUXOBNWEBKBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N3OS/c1-3-11-27(12-4-1)34(28-13-5-2-6-14-28)29-18-22-38(23-19-29)21-10-24-39-33-17-8-7-16-31(33)32-26-40-35(37-32)30-15-9-20-36-25-30/h1-9,11-17,20,25-26,29,34H,10,18-19,21-24H2.
What are the key properties of 4-[2-[3-(4-benzhydrylpiperidin-1-yl)propoxy]phenyl]-2-pyridin-3-yl-1,3-thiazole?
4-[2-[3-(4-benzhydrylpiperidin-1-yl)propoxy]phenyl]-2-pyridin-3-yl-1,3-thiazole has a molecular weight of 545.75 g/mol, XLogP of 8.19, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(4-benzhydrylpiperidin-1-yl)propoxy]phenyl]-2-pyridin-3-yl-1,3-thiazole is sourced from PubChem (CID 23289346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).