2-[4,10-dimethyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]-N'-hydroxypentanimidamide

C24H29N3OS — CID 86662963

About 2-[4,10-dimethyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]-N'-hydroxypentanimidamide

2-[4,10-dimethyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]-N'-hydroxypentanimidamide (PubChem CID 86662963) has the molecular formula C24H29N3OS and a molecular weight of 407.58 g/mol. Its IUPAC name is 2-[4,10-dimethyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]-N'-hydroxypentanimidamide.

Molecular Properties

• Compound Name: 2-[4,10-dimethyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]-N'-hydroxypentanimidamide
• PubChem CID: 86662963
• Molecular Formula: C24H29N3OS
• Molecular Weight: 407.58 g/mol
• Exact Mass: 407.20
• IUPAC Name: 2-[4,10-dimethyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]-N'-hydroxypentanimidamide
• SMILES: CCCC(C(N)=NO)c1c(C)nc2sc3c(c2c1-c1ccc(C)cc1)CC(C)C3
• InChI: InChI=1S/C24H29N3OS/c1-5-6-17(23(25)27-28)20-15(4)26-24-22(18-11-14(3)12-19(18)29-24)21(20)16-9-7-13(2)8-10-16/h7-10,14,17,28H,5-6,11-12H2,1-4H3,(H2,25,27)
• InChIKey: WCFSCKMXDSJNGQ-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 71.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.58
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4,10-dimethyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]-N'-hydroxypentanimidamide?

The IUPAC name of 2-[4,10-dimethyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]-N'-hydroxypentanimidamide (CID 86662963) is 2-[4,10-dimethyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]-N'-hydroxypentanimidamide.

What is the SMILES notation for 2-[4,10-dimethyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]-N'-hydroxypentanimidamide?

The canonical SMILES for 2-[4,10-dimethyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]-N'-hydroxypentanimidamide is CCCC(C(N)=NO)c1c(C)nc2sc3c(c2c1-c1ccc(C)cc1)CC(C)C3.

What is the InChIKey of 2-[4,10-dimethyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]-N'-hydroxypentanimidamide?

The InChIKey is WCFSCKMXDSJNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3OS/c1-5-6-17(23(25)27-28)20-15(4)26-24-22(18-11-14(3)12-19(18)29-24)21(20)16-9-7-13(2)8-10-16/h7-10,14,17,28H,5-6,11-12H2,1-4H3,(H2,25,27).

What are the key properties of 2-[4,10-dimethyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]-N'-hydroxypentanimidamide?

2-[4,10-dimethyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]-N'-hydroxypentanimidamide has a molecular weight of 407.58 g/mol, XLogP of 5.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,10-dimethyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]-N'-hydroxypentanimidamide is sourced from PubChem (CID 86662963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).