N-[3-[[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetyl]amino]phenyl]benzamide

C25H22N4O3S2 — CID 55869187

About N-[3-[[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetyl]amino]phenyl]benzamide

N-[3-[[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetyl]amino]phenyl]benzamide (PubChem CID 55869187) has the molecular formula C25H22N4O3S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is N-[3-[[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetyl]amino]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[3-[[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetyl]amino]phenyl]benzamide
• PubChem CID: 55869187
• Molecular Formula: C25H22N4O3S2
• Molecular Weight: 490.61 g/mol
• Exact Mass: 490.11
• IUPAC Name: N-[3-[[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetyl]amino]phenyl]benzamide
• SMILES: O=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)Nc1cccc(NC(=O)c2ccccc2)c1
• InChI: InChI=1S/C25H22N4O3S2/c30-21(26-16-8-4-9-17(12-16)27-23(31)15-6-2-1-3-7-15)14-33-13-20-28-24(32)22-18-10-5-11-19(18)34-25(22)29-20/h1-4,6-9,12H,5,10-11,13-14H2,(H,26,30)(H,27,31)(H,28,29,32)
• InChIKey: LYQBPCQHQBTUAS-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 103.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.61
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetyl]amino]phenyl]benzamide?

The IUPAC name of N-[3-[[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetyl]amino]phenyl]benzamide (CID 55869187) is N-[3-[[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetyl]amino]phenyl]benzamide.

What is the SMILES notation for N-[3-[[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetyl]amino]phenyl]benzamide?

The canonical SMILES for N-[3-[[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetyl]amino]phenyl]benzamide is O=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)Nc1cccc(NC(=O)c2ccccc2)c1.

What is the InChIKey of N-[3-[[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetyl]amino]phenyl]benzamide?

The InChIKey is LYQBPCQHQBTUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S2/c30-21(26-16-8-4-9-17(12-16)27-23(31)15-6-2-1-3-7-15)14-33-13-20-28-24(32)22-18-10-5-11-19(18)34-25(22)29-20/h1-4,6-9,12H,5,10-11,13-14H2,(H,26,30)(H,27,31)(H,28,29,32).

What are the key properties of N-[3-[[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetyl]amino]phenyl]benzamide?

N-[3-[[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetyl]amino]phenyl]benzamide has a molecular weight of 490.61 g/mol, XLogP of 4.60, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetyl]amino]phenyl]benzamide is sourced from PubChem (CID 55869187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).