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

C23H30N6O2S — CID 155921407

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

7-(2-cyclobutyl-4-pyridinyl)-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 155921407) has the molecular formula C23H30N6O2S and a molecular weight of 454.60 g/mol. Its IUPAC name is 7-(2-cyclobutyl-4-pyridinyl)-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-(2-cyclobutyl-4-pyridinyl)-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: 155921407
• Molecular Formula: C23H30N6O2S
• Molecular Weight: 454.60 g/mol
• Exact Mass: 454.22
• IUPAC Name: 7-(2-cyclobutyl-4-pyridinyl)-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(c3ccnc(C4CCC4)c3)C3CCNC(S1)C23
• InChI: InChI=1S/C23H30N6O2S/c30-21(27-14-5-2-8-24-12-14)20-19-18-17(7-10-26-22(18)32-20)29(23(31)28-19)15-6-9-25-16(11-15)13-3-1-4-13/h6,9,11,13-14,17-18,22,24,26H,1-5,7-8,10,12H2,(H,27,30)(H,28,31)/t14-,17?,18?,22?/m1/s1
• InChIKey: PTJMVEYWDQBSGQ-SNIFEWGJSA-N
• XLogP: 2.01
• TPSA: 98.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.60
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-(2-cyclobutyl-4-pyridinyl)-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-(2-cyclobutyl-4-pyridinyl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 155921407) is 7-(2-cyclobutyl-4-pyridinyl)-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-(2-cyclobutyl-4-pyridinyl)-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-(2-cyclobutyl-4-pyridinyl)-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(c3ccnc(C4CCC4)c3)C3CCNC(S1)C23.

What is the InChIKey of 7-(2-cyclobutyl-4-pyridinyl)-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 PTJMVEYWDQBSGQ-SNIFEWGJSA-N. The full InChI is InChI=1S/C23H30N6O2S/c30-21(27-14-5-2-8-24-12-14)20-19-18-17(7-10-26-22(18)32-20)29(23(31)28-19)15-6-9-25-16(11-15)13-3-1-4-13/h6,9,11,13-14,17-18,22,24,26H,1-5,7-8,10,12H2,(H,27,30)(H,28,31)/t14-,17?,18?,22?/m1/s1.

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

7-(2-cyclobutyl-4-pyridinyl)-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 454.60 g/mol, XLogP of 2.01, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-cyclobutyl-4-pyridinyl)-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 155921407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).