7-(2-methyl-4-phenoxyphenyl)-N-(2-morpholin-4-ylethyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C28H27N5O4S — CID 129220199

About 7-(2-methyl-4-phenoxyphenyl)-N-(2-morpholin-4-ylethyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

7-(2-methyl-4-phenoxyphenyl)-N-(2-morpholin-4-ylethyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 129220199) has the molecular formula C28H27N5O4S and a molecular weight of 529.62 g/mol. Its IUPAC name is 7-(2-methyl-4-phenoxyphenyl)-N-(2-morpholin-4-ylethyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

• Compound Name: 7-(2-methyl-4-phenoxyphenyl)-N-(2-morpholin-4-ylethyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 129220199
• Molecular Formula: C28H27N5O4S
• Molecular Weight: 529.62 g/mol
• Exact Mass: 529.18
• IUPAC Name: 7-(2-methyl-4-phenoxyphenyl)-N-(2-morpholin-4-ylethyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: Cc1cc(Oc2ccccc2)ccc1N1C(=O)Nc2c(C(=O)NCCN3CCOCC3)sc3nccc1c23
• InChI: InChI=1S/C28H27N5O4S/c1-18-17-20(37-19-5-3-2-4-6-19)7-8-21(18)33-22-9-10-30-27-23(22)24(31-28(33)35)25(38-27)26(34)29-11-12-32-13-15-36-16-14-32/h2-10,17H,11-16H2,1H3,(H,29,34)(H,31,35)
• InChIKey: SYZNLIMYEGMGIN-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 96.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.62
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-(2-methyl-4-phenoxyphenyl)-N-(2-morpholin-4-ylethyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The IUPAC name of 7-(2-methyl-4-phenoxyphenyl)-N-(2-morpholin-4-ylethyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 129220199) is 7-(2-methyl-4-phenoxyphenyl)-N-(2-morpholin-4-ylethyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

What is the SMILES notation for 7-(2-methyl-4-phenoxyphenyl)-N-(2-morpholin-4-ylethyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The canonical SMILES for 7-(2-methyl-4-phenoxyphenyl)-N-(2-morpholin-4-ylethyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is Cc1cc(Oc2ccccc2)ccc1N1C(=O)Nc2c(C(=O)NCCN3CCOCC3)sc3nccc1c23.

What is the InChIKey of 7-(2-methyl-4-phenoxyphenyl)-N-(2-morpholin-4-ylethyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The InChIKey is SYZNLIMYEGMGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O4S/c1-18-17-20(37-19-5-3-2-4-6-19)7-8-21(18)33-22-9-10-30-27-23(22)24(31-28(33)35)25(38-27)26(34)29-11-12-32-13-15-36-16-14-32/h2-10,17H,11-16H2,1H3,(H,29,34)(H,31,35).

What are the key properties of 7-(2-methyl-4-phenoxyphenyl)-N-(2-morpholin-4-ylethyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

7-(2-methyl-4-phenoxyphenyl)-N-(2-morpholin-4-ylethyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 529.62 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-methyl-4-phenoxyphenyl)-N-(2-morpholin-4-ylethyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 129220199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).