N-[3-(1-adamantyl)-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide

C36H36N6OS — CID 54583990

About N-[3-(1-adamantyl)-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide

N-[3-(1-adamantyl)-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide (PubChem CID 54583990) has the molecular formula C36H36N6OS and a molecular weight of 600.79 g/mol. Its IUPAC name is N-[3-(1-adamantyl)-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide.

Molecular Properties

• Compound Name: N-[3-(1-adamantyl)-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
• PubChem CID: 54583990
• Molecular Formula: C36H36N6OS
• Molecular Weight: 600.79 g/mol
• Exact Mass: 600.27
• IUPAC Name: N-[3-(1-adamantyl)-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
• SMILES: Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nc(-c5cccnc5)cs4)c3)cc(C34CC5CC(CC(C5)C3)C4)c2)cn1
• InChI: InChI=1S/C36H36N6OS/c1-22-5-6-27(11-32(22)40-35-41-33(20-44-35)28-4-3-7-37-18-28)34(43)39-30-12-29(13-31(14-30)42-19-23(2)38-21-42)36-15-24-8-25(16-36)10-26(9-24)17-36/h3-7,11-14,18-21,24-26H,8-10,15-17H2,1-2H3,(H,39,43)(H,40,41)
• InChIKey: LKGCEJQMQTVIKR-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 84.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.79
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-adamantyl)-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?

The IUPAC name of N-[3-(1-adamantyl)-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide (CID 54583990) is N-[3-(1-adamantyl)-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide.

What is the SMILES notation for N-[3-(1-adamantyl)-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?

The canonical SMILES for N-[3-(1-adamantyl)-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide is Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nc(-c5cccnc5)cs4)c3)cc(C34CC5CC(CC(C5)C3)C4)c2)cn1.

What is the InChIKey of N-[3-(1-adamantyl)-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?

The InChIKey is LKGCEJQMQTVIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N6OS/c1-22-5-6-27(11-32(22)40-35-41-33(20-44-35)28-4-3-7-37-18-28)34(43)39-30-12-29(13-31(14-30)42-19-23(2)38-21-42)36-15-24-8-25(16-36)10-26(9-24)17-36/h3-7,11-14,18-21,24-26H,8-10,15-17H2,1-2H3,(H,39,43)(H,40,41).

What are the key properties of N-[3-(1-adamantyl)-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?

N-[3-(1-adamantyl)-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide has a molecular weight of 600.79 g/mol, XLogP of 8.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1-adamantyl)-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide is sourced from PubChem (CID 54583990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).