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

C27H31N5O4S — CID 155922619

About N-[(3R,5R)-5-hydroxypiperidin-3-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-[(3R,5R)-5-hydroxypiperidin-3-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 155922619) has the molecular formula C27H31N5O4S and a molecular weight of 521.64 g/mol. Its IUPAC name is N-[(3R,5R)-5-hydroxypiperidin-3-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-[(3R,5R)-5-hydroxypiperidin-3-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: 155922619
• Molecular Formula: C27H31N5O4S
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.21
• IUPAC Name: N-[(3R,5R)-5-hydroxypiperidin-3-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)N[C@H]3CNC[C@H](O)C3)SC3NCCC1C23
• InChI: InChI=1S/C27H31N5O4S/c1-15-11-19(36-18-5-3-2-4-6-18)7-8-20(15)32-21-9-10-29-26-22(21)23(31-27(32)35)24(37-26)25(34)30-16-12-17(33)14-28-13-16/h2-8,11,16-17,21-22,26,28-29,33H,9-10,12-14H2,1H3,(H,30,34)(H,31,35)/t16-,17-,21?,22?,26?/m1/s1
• InChIKey: OVRLELGZXDUUOL-UCBTUMINSA-N
• XLogP: 2.42
• TPSA: 114.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3R,5R)-5-hydroxypiperidin-3-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-[(3R,5R)-5-hydroxypiperidin-3-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 155922619) is N-[(3R,5R)-5-hydroxypiperidin-3-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-[(3R,5R)-5-hydroxypiperidin-3-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-[(3R,5R)-5-hydroxypiperidin-3-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)N[C@H]3CNC[C@H](O)C3)SC3NCCC1C23.

What is the InChIKey of N-[(3R,5R)-5-hydroxypiperidin-3-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 OVRLELGZXDUUOL-UCBTUMINSA-N. The full InChI is InChI=1S/C27H31N5O4S/c1-15-11-19(36-18-5-3-2-4-6-18)7-8-20(15)32-21-9-10-29-26-22(21)23(31-27(32)35)24(37-26)25(34)30-16-12-17(33)14-28-13-16/h2-8,11,16-17,21-22,26,28-29,33H,9-10,12-14H2,1H3,(H,30,34)(H,31,35)/t16-,17-,21?,22?,26?/m1/s1.

What are the key properties of N-[(3R,5R)-5-hydroxypiperidin-3-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-[(3R,5R)-5-hydroxypiperidin-3-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 521.64 g/mol, XLogP of 2.42, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,5R)-5-hydroxypiperidin-3-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 155922619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).