9,12-dimethyl-10-oxo-N-[4-[(4-pyridin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide

C53H49N7O5S2 — CID 159026635

About 9,12-dimethyl-10-oxo-N-[4-[(4-pyridin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide

9,12-dimethyl-10-oxo-N-[4-[(4-pyridin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide (PubChem CID 159026635) has the molecular formula C53H49N7O5S2 and a molecular weight of 928.15 g/mol. Its IUPAC name is 9,12-dimethyl-10-oxo-N-[4-[(4-pyridin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide.

Molecular Properties

• Compound Name: 9,12-dimethyl-10-oxo-N-[4-[(4-pyridin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide
• PubChem CID: 159026635
• Molecular Formula: C53H49N7O5S2
• Molecular Weight: 928.15 g/mol
• Exact Mass: 927.32
• IUPAC Name: 9,12-dimethyl-10-oxo-N-[4-[(4-pyridin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide
• SMILES: CN1C(=O)C2CC(C)(C(=O)Nc3nc(Cc4ccc(-c5ccncc5)cc4)cs3)C1c1ccccc12.COc1ccc(Cc2csc(NC(=O)C3(C)CC4C(=O)NC3c3ccccc34)n2)cc1
• InChI: InChI=1S/C29H26N4O2S.C24H23N3O3S/c1-29(16-24-22-5-3-4-6-23(22)25(29)33(2)26(24)34)27(35)32-28-31-21(17-36-28)15-18-7-9-19(10-8-18)20-11-13-30-14-12-20;1-24(12-19-17-5-3-4-6-18(17)20(24)26-21(19)28)22(29)27-23-25-15(13-31-23)11-14-7-9-16(30-2)10-8-14/h3-14,17,24-25H,15-16H2,1-2H3,(H,31,32,35);3-10,13,19-20H,11-12H2,1-2H3,(H,26,28)(H,25,27,29)
• InChIKey: JUIYZBYSRUQULT-UHFFFAOYSA-N
• XLogP: 9.49
• TPSA: 155.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	928.15
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 9,12-dimethyl-10-oxo-N-[4-[(4-pyridin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide?

The IUPAC name of 9,12-dimethyl-10-oxo-N-[4-[(4-pyridin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide (CID 159026635) is 9,12-dimethyl-10-oxo-N-[4-[(4-pyridin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide.

What is the SMILES notation for 9,12-dimethyl-10-oxo-N-[4-[(4-pyridin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide?

The canonical SMILES for 9,12-dimethyl-10-oxo-N-[4-[(4-pyridin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide is CN1C(=O)C2CC(C)(C(=O)Nc3nc(Cc4ccc(-c5ccncc5)cc4)cs3)C1c1ccccc12.COc1ccc(Cc2csc(NC(=O)C3(C)CC4C(=O)NC3c3ccccc34)n2)cc1.

What is the InChIKey of 9,12-dimethyl-10-oxo-N-[4-[(4-pyridin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide?

The InChIKey is JUIYZBYSRUQULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O2S.C24H23N3O3S/c1-29(16-24-22-5-3-4-6-23(22)25(29)33(2)26(24)34)27(35)32-28-31-21(17-36-28)15-18-7-9-19(10-8-18)20-11-13-30-14-12-20;1-24(12-19-17-5-3-4-6-18(17)20(24)26-21(19)28)22(29)27-23-25-15(13-31-23)11-14-7-9-16(30-2)10-8-14/h3-14,17,24-25H,15-16H2,1-2H3,(H,31,32,35);3-10,13,19-20H,11-12H2,1-2H3,(H,26,28)(H,25,27,29).

What are the key properties of 9,12-dimethyl-10-oxo-N-[4-[(4-pyridin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide?

9,12-dimethyl-10-oxo-N-[4-[(4-pyridin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide has a molecular weight of 928.15 g/mol, XLogP of 9.49, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9,12-dimethyl-10-oxo-N-[4-[(4-pyridin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide is sourced from PubChem (CID 159026635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).