3-cyclohexa-1,5-dien-1-yl-N-[3-(5-phenyl-1,3-thiazol-2-yl)phenyl]-5-pyridin-2-ylaniline

C32H25N3S — CID 90070868

IUPAC3-cyclohexa-1,5-dien-1-yl-N-[3-(5-phenyl-1,3-thiazol-2-yl)phenyl]-5-pyridin-2-ylaniline
SMILESC1=CC(c2cc(Nc3cccc(-c4ncc(-c5ccccc5)s4)c3)cc(-c3ccccn3)c2)=CCC1
InChIInChI=1S/C32H25N3S/c1-3-10-23(11-4-1)26-18-27(30-16-7-8-17-33-30)21-29(20-26)35-28-15-9-14-25(19-28)32-34-22-31(36-32)24-12-5-2-6-13-24/h2-3,5-22,35H,1,4H2
InChIKeyBEOSFFQJPSWVOB-UHFFFAOYSA-N
MW483.64 g/mol
LogP9.02
Rot. Bonds6

About 3-cyclohexa-1,5-dien-1-yl-N-[3-(5-phenyl-1,3-thiazol-2-yl)phenyl]-5-pyridin-2-ylaniline

3-cyclohexa-1,5-dien-1-yl-N-[3-(5-phenyl-1,3-thiazol-2-yl)phenyl]-5-pyridin-2-ylaniline (PubChem CID 90070868) has the molecular formula C32H25N3S and a molecular weight of 483.64 g/mol. Its IUPAC name is 3-cyclohexa-1,5-dien-1-yl-N-[3-(5-phenyl-1,3-thiazol-2-yl)phenyl]-5-pyridin-2-ylaniline.

Molecular Properties

Compound Name3-cyclohexa-1,5-dien-1-yl-N-[3-(5-phenyl-1,3-thiazol-2-yl)phenyl]-5-pyridin-2-ylaniline
PubChem CID90070868
Molecular FormulaC32H25N3S
Molecular Weight483.64 g/mol
Exact Mass483.18
IUPAC Name3-cyclohexa-1,5-dien-1-yl-N-[3-(5-phenyl-1,3-thiazol-2-yl)phenyl]-5-pyridin-2-ylaniline
SMILESC1=CC(c2cc(Nc3cccc(-c4ncc(-c5ccccc5)s4)c3)cc(-c3ccccn3)c2)=CCC1
InChIInChI=1S/C32H25N3S/c1-3-10-23(11-4-1)26-18-27(30-16-7-8-17-33-30)21-29(20-26)35-28-15-9-14-25(19-28)32-34-22-31(36-32)24-12-5-2-6-13-24/h2-3,5-22,35H,1,4H2
InChIKeyBEOSFFQJPSWVOB-UHFFFAOYSA-N
XLogP9.02
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.64
LogP ≤ 59.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-cyclohexa-1,5-dien-1-yl-N-[3-(5-phenyl-1,3-thiazol-2-yl)phenyl]-5-pyridin-2-ylaniline 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 3-cyclohexa-1,5-dien-1-yl-N-[3-(5-phenyl-1,3-thiazol-2-yl)phenyl]-5-pyridin-2-ylaniline?
The IUPAC name of 3-cyclohexa-1,5-dien-1-yl-N-[3-(5-phenyl-1,3-thiazol-2-yl)phenyl]-5-pyridin-2-ylaniline (CID 90070868) is 3-cyclohexa-1,5-dien-1-yl-N-[3-(5-phenyl-1,3-thiazol-2-yl)phenyl]-5-pyridin-2-ylaniline.
What is the SMILES notation for 3-cyclohexa-1,5-dien-1-yl-N-[3-(5-phenyl-1,3-thiazol-2-yl)phenyl]-5-pyridin-2-ylaniline?
The canonical SMILES for 3-cyclohexa-1,5-dien-1-yl-N-[3-(5-phenyl-1,3-thiazol-2-yl)phenyl]-5-pyridin-2-ylaniline is C1=CC(c2cc(Nc3cccc(-c4ncc(-c5ccccc5)s4)c3)cc(-c3ccccn3)c2)=CCC1.
What is the InChIKey of 3-cyclohexa-1,5-dien-1-yl-N-[3-(5-phenyl-1,3-thiazol-2-yl)phenyl]-5-pyridin-2-ylaniline?
The InChIKey is BEOSFFQJPSWVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N3S/c1-3-10-23(11-4-1)26-18-27(30-16-7-8-17-33-30)21-29(20-26)35-28-15-9-14-25(19-28)32-34-22-31(36-32)24-12-5-2-6-13-24/h2-3,5-22,35H,1,4H2.
What are the key properties of 3-cyclohexa-1,5-dien-1-yl-N-[3-(5-phenyl-1,3-thiazol-2-yl)phenyl]-5-pyridin-2-ylaniline?
3-cyclohexa-1,5-dien-1-yl-N-[3-(5-phenyl-1,3-thiazol-2-yl)phenyl]-5-pyridin-2-ylaniline has a molecular weight of 483.64 g/mol, XLogP of 9.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-1,5-dien-1-yl-N-[3-(5-phenyl-1,3-thiazol-2-yl)phenyl]-5-pyridin-2-ylaniline is sourced from PubChem (CID 90070868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).