11-(3-methoxypropyl)-10-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C24H25N3O3S2 — CID 16589102

About 11-(3-methoxypropyl)-10-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

11-(3-methoxypropyl)-10-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 16589102) has the molecular formula C24H25N3O3S2 and a molecular weight of 467.62 g/mol. Its IUPAC name is 11-(3-methoxypropyl)-10-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

• Compound Name: 11-(3-methoxypropyl)-10-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
• PubChem CID: 16589102
• Molecular Formula: C24H25N3O3S2
• Molecular Weight: 467.62 g/mol
• Exact Mass: 467.13
• IUPAC Name: 11-(3-methoxypropyl)-10-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
• SMILES: COCCCn1c(SCc2nc(-c3ccccc3)oc2C)nc2sc3c(c2c1=O)CCC3
• InChI: InChI=1S/C24H25N3O3S2/c1-15-18(25-21(30-15)16-8-4-3-5-9-16)14-31-24-26-22-20(17-10-6-11-19(17)32-22)23(28)27(24)12-7-13-29-2/h3-5,8-9H,6-7,10-14H2,1-2H3
• InChIKey: HOJATUASFJFWTN-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 70.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.62
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-(3-methoxypropyl)-10-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?

The IUPAC name of 11-(3-methoxypropyl)-10-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 16589102) is 11-(3-methoxypropyl)-10-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

What is the SMILES notation for 11-(3-methoxypropyl)-10-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?

The canonical SMILES for 11-(3-methoxypropyl)-10-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is COCCCn1c(SCc2nc(-c3ccccc3)oc2C)nc2sc3c(c2c1=O)CCC3.

What is the InChIKey of 11-(3-methoxypropyl)-10-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?

The InChIKey is HOJATUASFJFWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3S2/c1-15-18(25-21(30-15)16-8-4-3-5-9-16)14-31-24-26-22-20(17-10-6-11-19(17)32-22)23(28)27(24)12-7-13-29-2/h3-5,8-9H,6-7,10-14H2,1-2H3.

What are the key properties of 11-(3-methoxypropyl)-10-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?

11-(3-methoxypropyl)-10-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 467.62 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(3-methoxypropyl)-10-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 16589102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).