N-(4-methyl-1,4-oxazepan-6-yl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

C28H33N5O4S — CID 155922573

About N-(4-methyl-1,4-oxazepan-6-yl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

N-(4-methyl-1,4-oxazepan-6-yl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 155922573) has the molecular formula C28H33N5O4S and a molecular weight of 535.67 g/mol. Its IUPAC name is N-(4-methyl-1,4-oxazepan-6-yl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-methyl-1,4-oxazepan-6-yl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
• PubChem CID: 155922573
• Molecular Formula: C28H33N5O4S
• Molecular Weight: 535.67 g/mol
• Exact Mass: 535.23
• IUPAC Name: N-(4-methyl-1,4-oxazepan-6-yl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-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)NC3COCCN(C)C3)SC3NCCC1C23
• InChI: InChI=1S/C28H33N5O4S/c1-17-14-20(37-19-6-4-3-5-7-19)8-9-21(17)33-22-10-11-29-27-23(22)24(31-28(33)35)25(38-27)26(34)30-18-15-32(2)12-13-36-16-18/h3-9,14,18,22-23,27,29H,10-13,15-16H2,1-2H3,(H,30,34)(H,31,35)
• InChIKey: QSWBDARRFMFGRH-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.67
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-1,4-oxazepan-6-yl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The IUPAC name of N-(4-methyl-1,4-oxazepan-6-yl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 155922573) is N-(4-methyl-1,4-oxazepan-6-yl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

What is the SMILES notation for N-(4-methyl-1,4-oxazepan-6-yl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The canonical SMILES for N-(4-methyl-1,4-oxazepan-6-yl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-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)NC3COCCN(C)C3)SC3NCCC1C23.

What is the InChIKey of N-(4-methyl-1,4-oxazepan-6-yl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The InChIKey is QSWBDARRFMFGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4S/c1-17-14-20(37-19-6-4-3-5-7-19)8-9-21(17)33-22-10-11-29-27-23(22)24(31-28(33)35)25(38-27)26(34)30-18-15-32(2)12-13-36-16-18/h3-9,14,18,22-23,27,29H,10-13,15-16H2,1-2H3,(H,30,34)(H,31,35).

What are the key properties of N-(4-methyl-1,4-oxazepan-6-yl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

N-(4-methyl-1,4-oxazepan-6-yl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide has a molecular weight of 535.67 g/mol, XLogP of 3.03, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methyl-1,4-oxazepan-6-yl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 155922573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).