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

C27H34ClN5O2S — CID 16859799

About 2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-cyclododecylacetamide

2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-cyclododecylacetamide (PubChem CID 16859799) has the molecular formula C27H34ClN5O2S and a molecular weight of 528.12 g/mol. Its IUPAC name is 2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-cyclododecylacetamide.

Molecular Properties

• Compound Name: 2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-cyclododecylacetamide
• PubChem CID: 16859799
• Molecular Formula: C27H34ClN5O2S
• Molecular Weight: 528.12 g/mol
• Exact Mass: 527.21
• IUPAC Name: 2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-cyclododecylacetamide
• SMILES: O=C(CC1CSc2nc3c(cnn3-c3cccc(Cl)c3)c(=O)n21)NC1CCCCCCCCCCC1
• InChI: InChI=1S/C27H34ClN5O2S/c28-19-11-10-14-21(15-19)33-25-23(17-29-33)26(35)32-22(18-36-27(32)31-25)16-24(34)30-20-12-8-6-4-2-1-3-5-7-9-13-20/h10-11,14-15,17,20,22H,1-9,12-13,16,18H2,(H,30,34)
• InChIKey: DZOUZSHQLUUJAK-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 81.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.12
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-cyclododecylacetamide?

The IUPAC name of 2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-cyclododecylacetamide (CID 16859799) is 2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-cyclododecylacetamide.

What is the SMILES notation for 2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-cyclododecylacetamide?

The canonical SMILES for 2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-cyclododecylacetamide is O=C(CC1CSc2nc3c(cnn3-c3cccc(Cl)c3)c(=O)n21)NC1CCCCCCCCCCC1.

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

The InChIKey is DZOUZSHQLUUJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN5O2S/c28-19-11-10-14-21(15-19)33-25-23(17-29-33)26(35)32-22(18-36-27(32)31-25)16-24(34)30-20-12-8-6-4-2-1-3-5-7-9-13-20/h10-11,14-15,17,20,22H,1-9,12-13,16,18H2,(H,30,34).

What are the key properties of 2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-cyclododecylacetamide?

2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-cyclododecylacetamide has a molecular weight of 528.12 g/mol, XLogP of 6.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-cyclododecylacetamide is sourced from PubChem (CID 16859799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).