6-(2,4-dimethylphenyl)-12-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

C26H26N6O4S — CID 16860660

About 6-(2,4-dimethylphenyl)-12-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

6-(2,4-dimethylphenyl)-12-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (PubChem CID 16860660) has the molecular formula C26H26N6O4S and a molecular weight of 518.60 g/mol. Its IUPAC name is 6-(2,4-dimethylphenyl)-12-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.

Molecular Properties

• Compound Name: 6-(2,4-dimethylphenyl)-12-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
• PubChem CID: 16860660
• Molecular Formula: C26H26N6O4S
• Molecular Weight: 518.60 g/mol
• Exact Mass: 518.17
• IUPAC Name: 6-(2,4-dimethylphenyl)-12-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
• SMILES: Cc1ccc(-n2ncc3c(=O)n4c(nc32)SCC4CC(=O)N2CCN(C(=O)c3ccco3)CC2)c(C)c1
• InChI: InChI=1S/C26H26N6O4S/c1-16-5-6-20(17(2)12-16)32-23-19(14-27-32)24(34)31-18(15-37-26(31)28-23)13-22(33)29-7-9-30(10-8-29)25(35)21-4-3-11-36-21/h3-6,11-12,14,18H,7-10,13,15H2,1-2H3
• InChIKey: VIRAZNXCDFMNKN-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 106.47 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.60
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dimethylphenyl)-12-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?

The IUPAC name of 6-(2,4-dimethylphenyl)-12-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (CID 16860660) is 6-(2,4-dimethylphenyl)-12-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.

What is the SMILES notation for 6-(2,4-dimethylphenyl)-12-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?

The canonical SMILES for 6-(2,4-dimethylphenyl)-12-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is Cc1ccc(-n2ncc3c(=O)n4c(nc32)SCC4CC(=O)N2CCN(C(=O)c3ccco3)CC2)c(C)c1.

What is the InChIKey of 6-(2,4-dimethylphenyl)-12-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?

The InChIKey is VIRAZNXCDFMNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O4S/c1-16-5-6-20(17(2)12-16)32-23-19(14-27-32)24(34)31-18(15-37-26(31)28-23)13-22(33)29-7-9-30(10-8-29)25(35)21-4-3-11-36-21/h3-6,11-12,14,18H,7-10,13,15H2,1-2H3.

What are the key properties of 6-(2,4-dimethylphenyl)-12-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?

6-(2,4-dimethylphenyl)-12-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one has a molecular weight of 518.60 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,4-dimethylphenyl)-12-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is sourced from PubChem (CID 16860660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).