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

C25H23ClN6O2S — CID 16859767

About 6-(3-chlorophenyl)-12-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-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-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (PubChem CID 16859767) has the molecular formula C25H23ClN6O2S and a molecular weight of 507.02 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-12-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-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-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
• PubChem CID: 16859767
• Molecular Formula: C25H23ClN6O2S
• Molecular Weight: 507.02 g/mol
• Exact Mass: 506.13
• IUPAC Name: 6-(3-chlorophenyl)-12-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
• SMILES: O=C(CC1CSc2nc3c(cnn3-c3cccc(Cl)c3)c(=O)n21)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C25H23ClN6O2S/c26-17-6-3-7-18(11-17)32-23-20(14-28-32)24(34)31-19(15-35-25(31)29-23)12-22(33)30-10-2-1-8-21(30)16-5-4-9-27-13-16/h3-7,9,11,13-14,19,21H,1-2,8,10,12,15H2
• InChIKey: UTBOXTYNQOFNNL-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 85.91 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.02
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-12-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-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-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (CID 16859767) is 6-(3-chlorophenyl)-12-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-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-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-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-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is O=C(CC1CSc2nc3c(cnn3-c3cccc(Cl)c3)c(=O)n21)N1CCCCC1c1cccnc1.

What is the InChIKey of 6-(3-chlorophenyl)-12-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?

The InChIKey is UTBOXTYNQOFNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6O2S/c26-17-6-3-7-18(11-17)32-23-20(14-28-32)24(34)31-19(15-35-25(31)29-23)12-22(33)30-10-2-1-8-21(30)16-5-4-9-27-13-16/h3-7,9,11,13-14,19,21H,1-2,8,10,12,15H2.

What are the key properties of 6-(3-chlorophenyl)-12-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-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-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-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 507.02 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-chlorophenyl)-12-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-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 16859767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).