6-oxo-N-[(3R)-piperidin-3-yl]-7-(3-pyridin-3-ylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

C25H28N6O2S — CID 155921661

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

6-oxo-N-[(3R)-piperidin-3-yl]-7-(3-pyridin-3-ylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 155921661) has the molecular formula C25H28N6O2S and a molecular weight of 476.61 g/mol. Its IUPAC name is 6-oxo-N-[(3R)-piperidin-3-yl]-7-(3-pyridin-3-ylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

Molecular Properties

• Compound Name: 6-oxo-N-[(3R)-piperidin-3-yl]-7-(3-pyridin-3-ylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
• PubChem CID: 155921661
• Molecular Formula: C25H28N6O2S
• Molecular Weight: 476.61 g/mol
• Exact Mass: 476.20
• IUPAC Name: 6-oxo-N-[(3R)-piperidin-3-yl]-7-(3-pyridin-3-ylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
• SMILES: O=C(N[C@@H]1CCCNC1)C1=C2NC(=O)N(c3cccc(-c4cccnc4)c3)C3CCNC(S1)C23
• InChI: InChI=1S/C25H28N6O2S/c32-23(29-17-6-3-10-27-14-17)22-21-20-19(8-11-28-24(20)34-22)31(25(33)30-21)18-7-1-4-15(12-18)16-5-2-9-26-13-16/h1-2,4-5,7,9,12-13,17,19-20,24,27-28H,3,6,8,10-11,14H2,(H,29,32)(H,30,33)/t17-,19?,20?,24?/m1/s1
• InChIKey: ZTJGHUYSYHADTK-MQKVROSBSA-N
• XLogP: 2.41
• TPSA: 98.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.61
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-oxo-N-[(3R)-piperidin-3-yl]-7-(3-pyridin-3-ylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 155921661) is 6-oxo-N-[(3R)-piperidin-3-yl]-7-(3-pyridin-3-ylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

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

The canonical SMILES for 6-oxo-N-[(3R)-piperidin-3-yl]-7-(3-pyridin-3-ylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is O=C(N[C@@H]1CCCNC1)C1=C2NC(=O)N(c3cccc(-c4cccnc4)c3)C3CCNC(S1)C23.

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

The InChIKey is ZTJGHUYSYHADTK-MQKVROSBSA-N. The full InChI is InChI=1S/C25H28N6O2S/c32-23(29-17-6-3-10-27-14-17)22-21-20-19(8-11-28-24(20)34-22)31(25(33)30-21)18-7-1-4-15(12-18)16-5-2-9-26-13-16/h1-2,4-5,7,9,12-13,17,19-20,24,27-28H,3,6,8,10-11,14H2,(H,29,32)(H,30,33)/t17-,19?,20?,24?/m1/s1.

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

6-oxo-N-[(3R)-piperidin-3-yl]-7-(3-pyridin-3-ylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide has a molecular weight of 476.61 g/mol, XLogP of 2.41, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-oxo-N-[(3R)-piperidin-3-yl]-7-(3-pyridin-3-ylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 155921661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).