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

C25H33N5O3S — CID 155921495

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

7-[3-(oxan-4-yl)phenyl]-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 155921495) has the molecular formula C25H33N5O3S and a molecular weight of 483.64 g/mol. Its IUPAC name is 7-[3-(oxan-4-yl)phenyl]-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

Molecular Properties

• Compound Name: 7-[3-(oxan-4-yl)phenyl]-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
• PubChem CID: 155921495
• Molecular Formula: C25H33N5O3S
• Molecular Weight: 483.64 g/mol
• Exact Mass: 483.23
• IUPAC Name: 7-[3-(oxan-4-yl)phenyl]-6-oxo-N-[(3R)-piperidin-3-yl]-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(C4CCOCC4)c3)C3CCNC(S1)C23
• InChI: InChI=1S/C25H33N5O3S/c31-23(28-17-4-2-9-26-14-17)22-21-20-19(6-10-27-24(20)34-22)30(25(32)29-21)18-5-1-3-16(13-18)15-7-11-33-12-8-15/h1,3,5,13,15,17,19-20,24,26-27H,2,4,6-12,14H2,(H,28,31)(H,29,32)/t17-,19?,20?,24?/m1/s1
• InChIKey: VVPVVHQCFWZVIL-MQKVROSBSA-N
• XLogP: 2.24
• TPSA: 94.73 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	483.64
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 7-[3-(oxan-4-yl)phenyl]-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 155921495) is 7-[3-(oxan-4-yl)phenyl]-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

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

The canonical SMILES for 7-[3-(oxan-4-yl)phenyl]-6-oxo-N-[(3R)-piperidin-3-yl]-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(C4CCOCC4)c3)C3CCNC(S1)C23.

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

The InChIKey is VVPVVHQCFWZVIL-MQKVROSBSA-N. The full InChI is InChI=1S/C25H33N5O3S/c31-23(28-17-4-2-9-26-14-17)22-21-20-19(6-10-27-24(20)34-22)30(25(32)29-21)18-5-1-3-16(13-18)15-7-11-33-12-8-15/h1,3,5,13,15,17,19-20,24,26-27H,2,4,6-12,14H2,(H,28,31)(H,29,32)/t17-,19?,20?,24?/m1/s1.

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

7-[3-(oxan-4-yl)phenyl]-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide has a molecular weight of 483.64 g/mol, XLogP of 2.24, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(oxan-4-yl)phenyl]-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 155921495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).