7-[4-(2-methoxyphenoxy)-2-methylphenyl]-6-oxo-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C28H27N5O4S — CID 129220629

About 7-[4-(2-methoxyphenoxy)-2-methylphenyl]-6-oxo-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

7-[4-(2-methoxyphenoxy)-2-methylphenyl]-6-oxo-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 129220629) has the molecular formula C28H27N5O4S and a molecular weight of 529.62 g/mol. Its IUPAC name is 7-[4-(2-methoxyphenoxy)-2-methylphenyl]-6-oxo-N-piperidin-3-yl-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-[4-(2-methoxyphenoxy)-2-methylphenyl]-6-oxo-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 129220629
• Molecular Formula: C28H27N5O4S
• Molecular Weight: 529.62 g/mol
• Exact Mass: 529.18
• IUPAC Name: 7-[4-(2-methoxyphenoxy)-2-methylphenyl]-6-oxo-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: COc1ccccc1Oc1ccc(N2C(=O)Nc3c(C(=O)NC4CCCNC4)sc4nccc2c34)c(C)c1
• InChI: InChI=1S/C28H27N5O4S/c1-16-14-18(37-22-8-4-3-7-21(22)36-2)9-10-19(16)33-20-11-13-30-27-23(20)24(32-28(33)35)25(38-27)26(34)31-17-6-5-12-29-15-17/h3-4,7-11,13-14,17,29H,5-6,12,15H2,1-2H3,(H,31,34)(H,32,35)
• InChIKey: FBPDXFZWBXFKTH-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 104.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.62
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[4-(2-methoxyphenoxy)-2-methylphenyl]-6-oxo-N-piperidin-3-yl-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-[4-(2-methoxyphenoxy)-2-methylphenyl]-6-oxo-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 129220629) is 7-[4-(2-methoxyphenoxy)-2-methylphenyl]-6-oxo-N-piperidin-3-yl-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-[4-(2-methoxyphenoxy)-2-methylphenyl]-6-oxo-N-piperidin-3-yl-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-[4-(2-methoxyphenoxy)-2-methylphenyl]-6-oxo-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is COc1ccccc1Oc1ccc(N2C(=O)Nc3c(C(=O)NC4CCCNC4)sc4nccc2c34)c(C)c1.

What is the InChIKey of 7-[4-(2-methoxyphenoxy)-2-methylphenyl]-6-oxo-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The InChIKey is FBPDXFZWBXFKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O4S/c1-16-14-18(37-22-8-4-3-7-21(22)36-2)9-10-19(16)33-20-11-13-30-27-23(20)24(32-28(33)35)25(38-27)26(34)31-17-6-5-12-29-15-17/h3-4,7-11,13-14,17,29H,5-6,12,15H2,1-2H3,(H,31,34)(H,32,35).

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

7-[4-(2-methoxyphenoxy)-2-methylphenyl]-6-oxo-N-piperidin-3-yl-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 5.57, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(2-methoxyphenoxy)-2-methylphenyl]-6-oxo-N-piperidin-3-yl-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 129220629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).