7-(1-benzothiophen-2-yl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

C22H25N5O2S2 — CID 155922833

About 7-(1-benzothiophen-2-yl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

7-(1-benzothiophen-2-yl)-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 155922833) has the molecular formula C22H25N5O2S2 and a molecular weight of 455.61 g/mol. Its IUPAC name is 7-(1-benzothiophen-2-yl)-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-(1-benzothiophen-2-yl)-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: 155922833
• Molecular Formula: C22H25N5O2S2
• Molecular Weight: 455.61 g/mol
• Exact Mass: 455.14
• IUPAC Name: 7-(1-benzothiophen-2-yl)-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(c3cc4ccccc4s3)C3CCNC(S1)C23
• InChI: InChI=1S/C22H25N5O2S2/c28-20(25-13-5-3-8-23-11-13)19-18-17-14(7-9-24-21(17)31-19)27(22(29)26-18)16-10-12-4-1-2-6-15(12)30-16/h1-2,4,6,10,13-14,17,21,23-24H,3,5,7-9,11H2,(H,25,28)(H,26,29)/t13-,14?,17?,21?/m1/s1
• InChIKey: PLLQFGLBCFRFGF-DQIDDCCSSA-N
• XLogP: 2.56
• TPSA: 85.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.61
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-(1-benzothiophen-2-yl)-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-(1-benzothiophen-2-yl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 155922833) is 7-(1-benzothiophen-2-yl)-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-(1-benzothiophen-2-yl)-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-(1-benzothiophen-2-yl)-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(c3cc4ccccc4s3)C3CCNC(S1)C23.

What is the InChIKey of 7-(1-benzothiophen-2-yl)-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 PLLQFGLBCFRFGF-DQIDDCCSSA-N. The full InChI is InChI=1S/C22H25N5O2S2/c28-20(25-13-5-3-8-23-11-13)19-18-17-14(7-9-24-21(17)31-19)27(22(29)26-18)16-10-12-4-1-2-6-15(12)30-16/h1-2,4,6,10,13-14,17,21,23-24H,3,5,7-9,11H2,(H,25,28)(H,26,29)/t13-,14?,17?,21?/m1/s1.

What are the key properties of 7-(1-benzothiophen-2-yl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

7-(1-benzothiophen-2-yl)-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 455.61 g/mol, XLogP of 2.56, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1-benzothiophen-2-yl)-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 155922833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).