4-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-5-[(4-methylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C25H26N4O2S2 — CID 50770848

About 4-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-5-[(4-methylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

4-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-5-[(4-methylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 50770848) has the molecular formula C25H26N4O2S2 and a molecular weight of 478.64 g/mol. Its IUPAC name is 4-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-5-[(4-methylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

• Compound Name: 4-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-5-[(4-methylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
• PubChem CID: 50770848
• Molecular Formula: C25H26N4O2S2
• Molecular Weight: 478.64 g/mol
• Exact Mass: 478.15
• IUPAC Name: 4-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-5-[(4-methylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
• SMILES: Cc1ccc(Cn2c(SCC(=O)N3CCCCCC3)nc3c(sc4ncccc43)c2=O)cc1
• InChI: InChI=1S/C25H26N4O2S2/c1-17-8-10-18(11-9-17)15-29-24(31)22-21(19-7-6-12-26-23(19)33-22)27-25(29)32-16-20(30)28-13-4-2-3-5-14-28/h6-12H,2-5,13-16H2,1H3
• InChIKey: DYDAGAODJRBMRH-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 68.09 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.64
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-5-[(4-methylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?

The IUPAC name of 4-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-5-[(4-methylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 50770848) is 4-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-5-[(4-methylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

What is the SMILES notation for 4-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-5-[(4-methylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?

The canonical SMILES for 4-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-5-[(4-methylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is Cc1ccc(Cn2c(SCC(=O)N3CCCCCC3)nc3c(sc4ncccc43)c2=O)cc1.

What is the InChIKey of 4-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-5-[(4-methylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?

The InChIKey is DYDAGAODJRBMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S2/c1-17-8-10-18(11-9-17)15-29-24(31)22-21(19-7-6-12-26-23(19)33-22)27-25(29)32-16-20(30)28-13-4-2-3-5-14-28/h6-12H,2-5,13-16H2,1H3.

What are the key properties of 4-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-5-[(4-methylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?

4-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-5-[(4-methylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 478.64 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-5-[(4-methylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 50770848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).