7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-(2-oxopiperidin-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

C27H29N5O4S — CID 155922608

About 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-(2-oxopiperidin-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-(2-oxopiperidin-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 155922608) has the molecular formula C27H29N5O4S and a molecular weight of 519.63 g/mol. Its IUPAC name is 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-(2-oxopiperidin-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

Molecular Properties

• Compound Name: 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-(2-oxopiperidin-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
• PubChem CID: 155922608
• Molecular Formula: C27H29N5O4S
• Molecular Weight: 519.63 g/mol
• Exact Mass: 519.19
• IUPAC Name: 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-(2-oxopiperidin-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
• SMILES: Cc1cc(Oc2ccccc2)ccc1N1C(=O)NC2=C(C(=O)NC3CCNC(=O)C3)SC3NCCC1C23
• InChI: InChI=1S/C27H29N5O4S/c1-15-13-18(36-17-5-3-2-4-6-17)7-8-19(15)32-20-10-12-29-26-22(20)23(31-27(32)35)24(37-26)25(34)30-16-9-11-28-21(33)14-16/h2-8,13,16,20,22,26,29H,9-12,14H2,1H3,(H,28,33)(H,30,34)(H,31,35)
• InChIKey: SAXGBVDAIYWKCC-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 111.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.63
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-(2-oxopiperidin-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The IUPAC name of 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-(2-oxopiperidin-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 155922608) is 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-(2-oxopiperidin-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

What is the SMILES notation for 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-(2-oxopiperidin-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The canonical SMILES for 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-(2-oxopiperidin-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is Cc1cc(Oc2ccccc2)ccc1N1C(=O)NC2=C(C(=O)NC3CCNC(=O)C3)SC3NCCC1C23.

What is the InChIKey of 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-(2-oxopiperidin-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The InChIKey is SAXGBVDAIYWKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4S/c1-15-13-18(36-17-5-3-2-4-6-17)7-8-19(15)32-20-10-12-29-26-22(20)23(31-27(32)35)24(37-26)25(34)30-16-9-11-28-21(33)14-16/h2-8,13,16,20,22,26,29H,9-12,14H2,1H3,(H,28,33)(H,30,34)(H,31,35).

What are the key properties of 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-(2-oxopiperidin-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-(2-oxopiperidin-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide has a molecular weight of 519.63 g/mol, XLogP of 2.97, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-(2-oxopiperidin-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 155922608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).