4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-2-(10-methylidene-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,6-dien-12-yl)-1,3-thiazole

C23H23N7OS — CID 86272043

About 4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-2-(10-methylidene-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,6-dien-12-yl)-1,3-thiazole

4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-2-(10-methylidene-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,6-dien-12-yl)-1,3-thiazole (PubChem CID 86272043) has the molecular formula C23H23N7OS and a molecular weight of 445.55 g/mol. Its IUPAC name is 4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-2-(10-methylidene-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,6-dien-12-yl)-1,3-thiazole.

Molecular Properties

• Compound Name: 4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-2-(10-methylidene-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,6-dien-12-yl)-1,3-thiazole
• PubChem CID: 86272043
• Molecular Formula: C23H23N7OS
• Molecular Weight: 445.55 g/mol
• Exact Mass: 445.17
• IUPAC Name: 4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-2-(10-methylidene-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,6-dien-12-yl)-1,3-thiazole
• SMILES: C=C1CN(c2nc(-c3ccc(-n4cnc(C)c4)c(OC)n3)cs2)c2c3c(nn2C1)CCC3
• InChI: InChI=1S/C23H23N7OS/c1-14-9-29(22-16-5-4-6-17(16)27-30(22)10-14)23-26-19(12-32-23)18-7-8-20(21(25-18)31-3)28-11-15(2)24-13-28/h7-8,11-13H,1,4-6,9-10H2,2-3H3
• InChIKey: BSQLTGQAGBQONT-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 73.89 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.55
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-2-(10-methylidene-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,6-dien-12-yl)-1,3-thiazole?

The IUPAC name of 4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-2-(10-methylidene-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,6-dien-12-yl)-1,3-thiazole (CID 86272043) is 4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-2-(10-methylidene-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,6-dien-12-yl)-1,3-thiazole.

What is the SMILES notation for 4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-2-(10-methylidene-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,6-dien-12-yl)-1,3-thiazole?

The canonical SMILES for 4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-2-(10-methylidene-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,6-dien-12-yl)-1,3-thiazole is C=C1CN(c2nc(-c3ccc(-n4cnc(C)c4)c(OC)n3)cs2)c2c3c(nn2C1)CCC3.

What is the InChIKey of 4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-2-(10-methylidene-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,6-dien-12-yl)-1,3-thiazole?

The InChIKey is BSQLTGQAGBQONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7OS/c1-14-9-29(22-16-5-4-6-17(16)27-30(22)10-14)23-26-19(12-32-23)18-7-8-20(21(25-18)31-3)28-11-15(2)24-13-28/h7-8,11-13H,1,4-6,9-10H2,2-3H3.

What are the key properties of 4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-2-(10-methylidene-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,6-dien-12-yl)-1,3-thiazole?

4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-2-(10-methylidene-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,6-dien-12-yl)-1,3-thiazole has a molecular weight of 445.55 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-2-(10-methylidene-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,6-dien-12-yl)-1,3-thiazole is sourced from PubChem (CID 86272043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).