6-oxo-N-[(3R)-1-propanoylpiperidin-3-yl]-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

C26H35N5O4S — CID 155922812

About 6-oxo-N-[(3R)-1-propanoylpiperidin-3-yl]-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

6-oxo-N-[(3R)-1-propanoylpiperidin-3-yl]-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 155922812) has the molecular formula C26H35N5O4S and a molecular weight of 513.66 g/mol. Its IUPAC name is 6-oxo-N-[(3R)-1-propanoylpiperidin-3-yl]-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

Molecular Properties

• Compound Name: 6-oxo-N-[(3R)-1-propanoylpiperidin-3-yl]-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
• PubChem CID: 155922812
• Molecular Formula: C26H35N5O4S
• Molecular Weight: 513.66 g/mol
• Exact Mass: 513.24
• IUPAC Name: 6-oxo-N-[(3R)-1-propanoylpiperidin-3-yl]-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
• SMILES: CCC(=O)N1CCC[C@@H](NC(=O)C2=C3NC(=O)N(c4ccc(OC(C)C)cc4)C4CCNC(S2)C34)C1
• InChI: InChI=1S/C26H35N5O4S/c1-4-20(32)30-13-5-6-16(14-30)28-24(33)23-22-21-19(11-12-27-25(21)36-23)31(26(34)29-22)17-7-9-18(10-8-17)35-15(2)3/h7-10,15-16,19,21,25,27H,4-6,11-14H2,1-3H3,(H,28,33)(H,29,34)/t16-,19?,21?,25?/m1/s1
• InChIKey: UXCQXAOSWHTVTJ-UALGTNEHSA-N
• XLogP: 2.78
• TPSA: 103.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.66
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-oxo-N-[(3R)-1-propanoylpiperidin-3-yl]-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The IUPAC name of 6-oxo-N-[(3R)-1-propanoylpiperidin-3-yl]-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 155922812) is 6-oxo-N-[(3R)-1-propanoylpiperidin-3-yl]-7-(4-propan-2-yloxyphenyl)-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)-1-propanoylpiperidin-3-yl]-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The canonical SMILES for 6-oxo-N-[(3R)-1-propanoylpiperidin-3-yl]-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is CCC(=O)N1CCC[C@@H](NC(=O)C2=C3NC(=O)N(c4ccc(OC(C)C)cc4)C4CCNC(S2)C34)C1.

What is the InChIKey of 6-oxo-N-[(3R)-1-propanoylpiperidin-3-yl]-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The InChIKey is UXCQXAOSWHTVTJ-UALGTNEHSA-N. The full InChI is InChI=1S/C26H35N5O4S/c1-4-20(32)30-13-5-6-16(14-30)28-24(33)23-22-21-19(11-12-27-25(21)36-23)31(26(34)29-22)17-7-9-18(10-8-17)35-15(2)3/h7-10,15-16,19,21,25,27H,4-6,11-14H2,1-3H3,(H,28,33)(H,29,34)/t16-,19?,21?,25?/m1/s1.

What are the key properties of 6-oxo-N-[(3R)-1-propanoylpiperidin-3-yl]-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

6-oxo-N-[(3R)-1-propanoylpiperidin-3-yl]-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide has a molecular weight of 513.66 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-oxo-N-[(3R)-1-propanoylpiperidin-3-yl]-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 155922812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).