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

C22H24ClN5O2S — CID 16859748

About 6-(3-chlorophenyl)-12-[2-(2,6-dimethylpiperidin-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-(3-chlorophenyl)-12-[2-(2,6-dimethylpiperidin-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 16859748) has the molecular formula C22H24ClN5O2S and a molecular weight of 457.99 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-12-[2-(2,6-dimethylpiperidin-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-(3-chlorophenyl)-12-[2-(2,6-dimethylpiperidin-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: 16859748
• Molecular Formula: C22H24ClN5O2S
• Molecular Weight: 457.99 g/mol
• Exact Mass: 457.13
• IUPAC Name: 6-(3-chlorophenyl)-12-[2-(2,6-dimethylpiperidin-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: CC1CCCC(C)N1C(=O)CC1CSc2nc3c(cnn3-c3cccc(Cl)c3)c(=O)n21
• InChI: InChI=1S/C22H24ClN5O2S/c1-13-5-3-6-14(2)26(13)19(29)10-17-12-31-22-25-20-18(21(30)27(17)22)11-24-28(20)16-8-4-7-15(23)9-16/h4,7-9,11,13-14,17H,3,5-6,10,12H2,1-2H3
• InChIKey: NOKVCZBFWJKSJF-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 73.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.99
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-12-[2-(2,6-dimethylpiperidin-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-(3-chlorophenyl)-12-[2-(2,6-dimethylpiperidin-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 16859748) is 6-(3-chlorophenyl)-12-[2-(2,6-dimethylpiperidin-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-(3-chlorophenyl)-12-[2-(2,6-dimethylpiperidin-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-(3-chlorophenyl)-12-[2-(2,6-dimethylpiperidin-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 CC1CCCC(C)N1C(=O)CC1CSc2nc3c(cnn3-c3cccc(Cl)c3)c(=O)n21.

What is the InChIKey of 6-(3-chlorophenyl)-12-[2-(2,6-dimethylpiperidin-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 NOKVCZBFWJKSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O2S/c1-13-5-3-6-14(2)26(13)19(29)10-17-12-31-22-25-20-18(21(30)27(17)22)11-24-28(20)16-8-4-7-15(23)9-16/h4,7-9,11,13-14,17H,3,5-6,10,12H2,1-2H3.

What are the key properties of 6-(3-chlorophenyl)-12-[2-(2,6-dimethylpiperidin-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-(3-chlorophenyl)-12-[2-(2,6-dimethylpiperidin-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 457.99 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-chlorophenyl)-12-[2-(2,6-dimethylpiperidin-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 16859748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).