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

C26H29N5O4S — CID 155921431

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

N-[(3R,4R)-4-hydroxypiperidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 155921431) has the molecular formula C26H29N5O4S and a molecular weight of 507.62 g/mol. Its IUPAC name is N-[(3R,4R)-4-hydroxypiperidin-3-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-[(3R,4R)-4-hydroxypiperidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
• PubChem CID: 155921431
• Molecular Formula: C26H29N5O4S
• Molecular Weight: 507.62 g/mol
• Exact Mass: 507.19
• IUPAC Name: N-[(3R,4R)-4-hydroxypiperidin-3-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]1CNCC[C@H]1O)C1=C2NC(=O)N(c3ccc(Oc4ccccc4)cc3)C3CCNC(S1)C23
• InChI: InChI=1S/C26H29N5O4S/c32-20-11-12-27-14-18(20)29-24(33)23-22-21-19(10-13-28-25(21)36-23)31(26(34)30-22)15-6-8-17(9-7-15)35-16-4-2-1-3-5-16/h1-9,18-21,25,27-28,32H,10-14H2,(H,29,33)(H,30,34)/t18-,19?,20-,21?,25?/m1/s1
• InChIKey: HCBGQYQOICOTFB-DZCOEPGHSA-N
• XLogP: 2.11
• 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	2.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-hydroxypiperidin-3-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-[(3R,4R)-4-hydroxypiperidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 155921431) is N-[(3R,4R)-4-hydroxypiperidin-3-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-[(3R,4R)-4-hydroxypiperidin-3-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-[(3R,4R)-4-hydroxypiperidin-3-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]1CNCC[C@H]1O)C1=C2NC(=O)N(c3ccc(Oc4ccccc4)cc3)C3CCNC(S1)C23.

What is the InChIKey of N-[(3R,4R)-4-hydroxypiperidin-3-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 HCBGQYQOICOTFB-DZCOEPGHSA-N. The full InChI is InChI=1S/C26H29N5O4S/c32-20-11-12-27-14-18(20)29-24(33)23-22-21-19(10-13-28-25(21)36-23)31(26(34)30-22)15-6-8-17(9-7-15)35-16-4-2-1-3-5-16/h1-9,18-21,25,27-28,32H,10-14H2,(H,29,33)(H,30,34)/t18-,19?,20-,21?,25?/m1/s1.

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

N-[(3R,4R)-4-hydroxypiperidin-3-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 2.11, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4R)-4-hydroxypiperidin-3-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 155921431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).