2-(4-chlorophenyl)-3-(4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one

C25H18ClN5O2S — CID 66885529

IUPAC2-(4-chlorophenyl)-3-(4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
SMILESCc1nc(-c2ccccn2)sc1C(=O)N1CCN2C(=O)c3ccncc3C21c1ccc(Cl)cc1
InChIInChI=1S/C25H18ClN5O2S/c1-15-21(34-22(29-15)20-4-2-3-10-28-20)24(33)31-13-12-30-23(32)18-9-11-27-14-19(18)25(30,31)16-5-7-17(26)8-6-16/h2-11,14H,12-13H2,1H3
InChIKeyLLWSWVAOTKNDAZ-UHFFFAOYSA-N
MW487.97 g/mol
LogP4.37
Rot. Bonds3

About 2-(4-chlorophenyl)-3-(4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one

2-(4-chlorophenyl)-3-(4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one (PubChem CID 66885529) has the molecular formula C25H18ClN5O2S and a molecular weight of 487.97 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-(4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
PubChem CID66885529
Molecular FormulaC25H18ClN5O2S
Molecular Weight487.97 g/mol
Exact Mass487.09
IUPAC Name2-(4-chlorophenyl)-3-(4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
SMILESCc1nc(-c2ccccn2)sc1C(=O)N1CCN2C(=O)c3ccncc3C21c1ccc(Cl)cc1
InChIInChI=1S/C25H18ClN5O2S/c1-15-21(34-22(29-15)20-4-2-3-10-28-20)24(33)31-13-12-30-23(32)18-9-11-27-14-19(18)25(30,31)16-5-7-17(26)8-6-16/h2-11,14H,12-13H2,1H3
InChIKeyLLWSWVAOTKNDAZ-UHFFFAOYSA-N
XLogP4.37
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.97
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(4-chlorophenyl)-3-(4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one 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 2-(4-chlorophenyl)-3-(4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
The IUPAC name of 2-(4-chlorophenyl)-3-(4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one (CID 66885529) is 2-(4-chlorophenyl)-3-(4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one.
What is the SMILES notation for 2-(4-chlorophenyl)-3-(4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
The canonical SMILES for 2-(4-chlorophenyl)-3-(4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one is Cc1nc(-c2ccccn2)sc1C(=O)N1CCN2C(=O)c3ccncc3C21c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-(4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
The InChIKey is LLWSWVAOTKNDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN5O2S/c1-15-21(34-22(29-15)20-4-2-3-10-28-20)24(33)31-13-12-30-23(32)18-9-11-27-14-19(18)25(30,31)16-5-7-17(26)8-6-16/h2-11,14H,12-13H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-3-(4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
2-(4-chlorophenyl)-3-(4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one has a molecular weight of 487.97 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-(4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one is sourced from PubChem (CID 66885529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).