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

C28H27N5O3S — CID 129223009

About 7-(2-methyl-4-phenoxyphenyl)-N-[(4S)-2-methylpiperidin-4-yl]-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-[(4S)-2-methylpiperidin-4-yl]-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 129223009) has the molecular formula C28H27N5O3S and a molecular weight of 513.62 g/mol. Its IUPAC name is 7-(2-methyl-4-phenoxyphenyl)-N-[(4S)-2-methylpiperidin-4-yl]-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-[(4S)-2-methylpiperidin-4-yl]-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: 129223009
• Molecular Formula: C28H27N5O3S
• Molecular Weight: 513.62 g/mol
• Exact Mass: 513.18
• IUPAC Name: 7-(2-methyl-4-phenoxyphenyl)-N-[(4S)-2-methylpiperidin-4-yl]-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)N[C@H]3CCNC(C)C3)sc3nccc1c23
• InChI: InChI=1S/C28H27N5O3S/c1-16-14-20(36-19-6-4-3-5-7-19)8-9-21(16)33-22-11-13-30-27-23(22)24(32-28(33)35)25(37-27)26(34)31-18-10-12-29-17(2)15-18/h3-9,11,13-14,17-18,29H,10,12,15H2,1-2H3,(H,31,34)(H,32,35)/t17?,18-/m0/s1
• InChIKey: LEYYJQRDMFRANK-ZVAWYAOSSA-N
• XLogP: 5.95
• TPSA: 95.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.62
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-(2-methyl-4-phenoxyphenyl)-N-[(4S)-2-methylpiperidin-4-yl]-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-[(4S)-2-methylpiperidin-4-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 129223009) is 7-(2-methyl-4-phenoxyphenyl)-N-[(4S)-2-methylpiperidin-4-yl]-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-[(4S)-2-methylpiperidin-4-yl]-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-[(4S)-2-methylpiperidin-4-yl]-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)N[C@H]3CCNC(C)C3)sc3nccc1c23.

What is the InChIKey of 7-(2-methyl-4-phenoxyphenyl)-N-[(4S)-2-methylpiperidin-4-yl]-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 LEYYJQRDMFRANK-ZVAWYAOSSA-N. The full InChI is InChI=1S/C28H27N5O3S/c1-16-14-20(36-19-6-4-3-5-7-19)8-9-21(16)33-22-11-13-30-27-23(22)24(32-28(33)35)25(37-27)26(34)31-18-10-12-29-17(2)15-18/h3-9,11,13-14,17-18,29H,10,12,15H2,1-2H3,(H,31,34)(H,32,35)/t17?,18-/m0/s1.

What are the key properties of 7-(2-methyl-4-phenoxyphenyl)-N-[(4S)-2-methylpiperidin-4-yl]-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-[(4S)-2-methylpiperidin-4-yl]-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 513.62 g/mol, XLogP of 5.95, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-methyl-4-phenoxyphenyl)-N-[(4S)-2-methylpiperidin-4-yl]-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 129223009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).