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

C26H29N5O4S — CID 155926773

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

N-[(2R,4S)-2-hydroxypiperidin-4-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 155926773) has the molecular formula C26H29N5O4S and a molecular weight of 507.62 g/mol. Its IUPAC name is N-[(2R,4S)-2-hydroxypiperidin-4-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2R,4S)-2-hydroxypiperidin-4-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
• PubChem CID: 155926773
• Molecular Formula: C26H29N5O4S
• Molecular Weight: 507.62 g/mol
• Exact Mass: 507.19
• IUPAC Name: N-[(2R,4S)-2-hydroxypiperidin-4-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
• SMILES: O=C(N[C@H]1CCN[C@H](O)C1)C1=C2NC(=O)N(c3ccc(Oc4ccccc4)cc3)C3CCNC(S1)C23
• InChI: InChI=1S/C26H29N5O4S/c32-20-14-15(10-12-27-20)29-24(33)23-22-21-19(11-13-28-25(21)36-23)31(26(34)30-22)16-6-8-18(9-7-16)35-17-4-2-1-3-5-17/h1-9,15,19-21,25,27-28,32H,10-14H2,(H,29,33)(H,30,34)/t15-,19?,20+,21?,25?/m0/s1
• InChIKey: GVFLVIJKZVFDSP-XWLGEXQFSA-N
• XLogP: 2.46
• TPSA: 114.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.62
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4S)-2-hydroxypiperidin-4-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The IUPAC name of N-[(2R,4S)-2-hydroxypiperidin-4-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 155926773) is N-[(2R,4S)-2-hydroxypiperidin-4-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

What is the SMILES notation for N-[(2R,4S)-2-hydroxypiperidin-4-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The canonical SMILES for N-[(2R,4S)-2-hydroxypiperidin-4-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is O=C(N[C@H]1CCN[C@H](O)C1)C1=C2NC(=O)N(c3ccc(Oc4ccccc4)cc3)C3CCNC(S1)C23.

What is the InChIKey of N-[(2R,4S)-2-hydroxypiperidin-4-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The InChIKey is GVFLVIJKZVFDSP-XWLGEXQFSA-N. The full InChI is InChI=1S/C26H29N5O4S/c32-20-14-15(10-12-27-20)29-24(33)23-22-21-19(11-13-28-25(21)36-23)31(26(34)30-22)16-6-8-18(9-7-16)35-17-4-2-1-3-5-17/h1-9,15,19-21,25,27-28,32H,10-14H2,(H,29,33)(H,30,34)/t15-,19?,20+,21?,25?/m0/s1.

What are the key properties of N-[(2R,4S)-2-hydroxypiperidin-4-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

N-[(2R,4S)-2-hydroxypiperidin-4-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide has a molecular weight of 507.62 g/mol, XLogP of 2.46, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,4S)-2-hydroxypiperidin-4-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 155926773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).