3-[(4-tert-butylphenyl)methylsulfanyl]-6-chloro-2-(1-methyl-4-phenylimidazol-2-yl)pyridine

C26H26ClN3S — CID 169261944

IUPAC3-[(4-tert-butylphenyl)methylsulfanyl]-6-chloro-2-(1-methyl-4-phenylimidazol-2-yl)pyridine
SMILESCn1cc(-c2ccccc2)nc1-c1nc(Cl)ccc1SCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H26ClN3S/c1-26(2,3)20-12-10-18(11-13-20)17-31-22-14-15-23(27)29-24(22)25-28-21(16-30(25)4)19-8-6-5-7-9-19/h5-16H,17H2,1-4H3
InChIKeyWACUQXLJZNRRPC-UHFFFAOYSA-N
MW448.04 g/mol
LogP7.39
Rot. Bonds5

About 3-[(4-tert-butylphenyl)methylsulfanyl]-6-chloro-2-(1-methyl-4-phenylimidazol-2-yl)pyridine

3-[(4-tert-butylphenyl)methylsulfanyl]-6-chloro-2-(1-methyl-4-phenylimidazol-2-yl)pyridine (PubChem CID 169261944) has the molecular formula C26H26ClN3S and a molecular weight of 448.04 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)methylsulfanyl]-6-chloro-2-(1-methyl-4-phenylimidazol-2-yl)pyridine.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)methylsulfanyl]-6-chloro-2-(1-methyl-4-phenylimidazol-2-yl)pyridine
PubChem CID169261944
Molecular FormulaC26H26ClN3S
Molecular Weight448.04 g/mol
Exact Mass447.15
IUPAC Name3-[(4-tert-butylphenyl)methylsulfanyl]-6-chloro-2-(1-methyl-4-phenylimidazol-2-yl)pyridine
SMILESCn1cc(-c2ccccc2)nc1-c1nc(Cl)ccc1SCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H26ClN3S/c1-26(2,3)20-12-10-18(11-13-20)17-31-22-14-15-23(27)29-24(22)25-28-21(16-30(25)4)19-8-6-5-7-9-19/h5-16H,17H2,1-4H3
InChIKeyWACUQXLJZNRRPC-UHFFFAOYSA-N
XLogP7.39
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.04
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)methylsulfanyl]-6-chloro-2-(1-methyl-4-phenylimidazol-2-yl)pyridine?
The IUPAC name of 3-[(4-tert-butylphenyl)methylsulfanyl]-6-chloro-2-(1-methyl-4-phenylimidazol-2-yl)pyridine (CID 169261944) is 3-[(4-tert-butylphenyl)methylsulfanyl]-6-chloro-2-(1-methyl-4-phenylimidazol-2-yl)pyridine.
What is the SMILES notation for 3-[(4-tert-butylphenyl)methylsulfanyl]-6-chloro-2-(1-methyl-4-phenylimidazol-2-yl)pyridine?
The canonical SMILES for 3-[(4-tert-butylphenyl)methylsulfanyl]-6-chloro-2-(1-methyl-4-phenylimidazol-2-yl)pyridine is Cn1cc(-c2ccccc2)nc1-c1nc(Cl)ccc1SCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-[(4-tert-butylphenyl)methylsulfanyl]-6-chloro-2-(1-methyl-4-phenylimidazol-2-yl)pyridine?
The InChIKey is WACUQXLJZNRRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3S/c1-26(2,3)20-12-10-18(11-13-20)17-31-22-14-15-23(27)29-24(22)25-28-21(16-30(25)4)19-8-6-5-7-9-19/h5-16H,17H2,1-4H3.
What are the key properties of 3-[(4-tert-butylphenyl)methylsulfanyl]-6-chloro-2-(1-methyl-4-phenylimidazol-2-yl)pyridine?
3-[(4-tert-butylphenyl)methylsulfanyl]-6-chloro-2-(1-methyl-4-phenylimidazol-2-yl)pyridine has a molecular weight of 448.04 g/mol, XLogP of 7.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenyl)methylsulfanyl]-6-chloro-2-(1-methyl-4-phenylimidazol-2-yl)pyridine is sourced from PubChem (CID 169261944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).