N-[(3R,5S)-5-hydroxy-1-methylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-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 129222766

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

N-[(3R,5S)-5-hydroxy-1-methylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-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 129222766) has the molecular formula C28H27N5O4S and a molecular weight of 529.62 g/mol. Its IUPAC name is N-[(3R,5S)-5-hydroxy-1-methylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-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: N-[(3R,5S)-5-hydroxy-1-methylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-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: 129222766
• Molecular Formula: C28H27N5O4S
• Molecular Weight: 529.62 g/mol
• Exact Mass: 529.18
• IUPAC Name: N-[(3R,5S)-5-hydroxy-1-methylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-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]3C[C@H](O)CN(C)C3)sc3nccc1c23
• InChI: InChI=1S/C28H27N5O4S/c1-16-12-20(37-19-6-4-3-5-7-19)8-9-21(16)33-22-10-11-29-27-23(22)24(31-28(33)36)25(38-27)26(35)30-17-13-18(34)15-32(2)14-17/h3-12,17-18,34H,13-15H2,1-2H3,(H,30,35)(H,31,36)/t17-,18+/m1/s1
• InChIKey: IUXQIUJAHBMHDT-MSOLQXFVSA-N
• XLogP: 4.88
• TPSA: 107.03 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	529.62
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-5-hydroxy-1-methylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-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 N-[(3R,5S)-5-hydroxy-1-methylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 129222766) is N-[(3R,5S)-5-hydroxy-1-methylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-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 N-[(3R,5S)-5-hydroxy-1-methylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-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 N-[(3R,5S)-5-hydroxy-1-methylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-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]3C[C@H](O)CN(C)C3)sc3nccc1c23.

What is the InChIKey of N-[(3R,5S)-5-hydroxy-1-methylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-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 IUXQIUJAHBMHDT-MSOLQXFVSA-N. The full InChI is InChI=1S/C28H27N5O4S/c1-16-12-20(37-19-6-4-3-5-7-19)8-9-21(16)33-22-10-11-29-27-23(22)24(31-28(33)36)25(38-27)26(35)30-17-13-18(34)15-32(2)14-17/h3-12,17-18,34H,13-15H2,1-2H3,(H,30,35)(H,31,36)/t17-,18+/m1/s1.

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

N-[(3R,5S)-5-hydroxy-1-methylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-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 4.88, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,5S)-5-hydroxy-1-methylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-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 129222766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).