N-[(3R)-1-[(Z)-2-chlorobut-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

C₃₁H₃₄ClN₅O₄S — CID 155922710

About N-[(3R)-1-[(Z)-2-chlorobut-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

N-[(3R)-1-[(Z)-2-chlorobut-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 155922710) has the molecular formula C₃₁H₃₄ClN₅O₄S and a molecular weight of 608.16 g/mol. Its IUPAC name is N-[(3R)-1-[(Z)-2-chlorobut-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3R)-1-[(Z)-2-chlorobut-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
• PubChem CID: 155922710
• Molecular Formula: C₃₁H₃₄ClN₅O₄S
• Molecular Weight: 608.16 g/mol
• Exact Mass: 607.20
• IUPAC Name: N-[(3R)-1-[(Z)-2-chlorobut-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
• SMILES: C/C=C(\Cl)C(=O)N1CCC[C@@H](NC(=O)C2=C3NC(=O)N(c4ccc(Oc5ccccc5)cc4C)C4CCNC(S2)C34)C1
• InChI: InChI=1S/C31H34ClN5O4S/c1-3-22(32)30(39)36-15-7-8-19(17-36)34-28(38)27-26-25-24(13-14-33-29(25)42-27)37(31(40)35-26)23-12-11-21(16-18(23)2)41-20-9-5-4-6-10-20/h3-6,9-12,16,19,24-25,29,33H,7-8,13-15,17H2,1-2H3,(H,34,38)(H,35,40)/b22-3-/t19-,24?,25?,29?/m1/s1
• InChIKey: ACFCCFSPJZJOBT-LRPWHTMSSA-N
• XLogP: 4.83
• TPSA: 103.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.16
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[(Z)-2-chlorobut-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The IUPAC name of N-[(3R)-1-[(Z)-2-chlorobut-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 155922710) is N-[(3R)-1-[(Z)-2-chlorobut-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

What is the SMILES notation for N-[(3R)-1-[(Z)-2-chlorobut-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The canonical SMILES for N-[(3R)-1-[(Z)-2-chlorobut-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is C/C=C(\Cl)C(=O)N1CCC[C@@H](NC(=O)C2=C3NC(=O)N(c4ccc(Oc5ccccc5)cc4C)C4CCNC(S2)C34)C1.

What is the InChIKey of N-[(3R)-1-[(Z)-2-chlorobut-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The InChIKey is ACFCCFSPJZJOBT-LRPWHTMSSA-N. The full InChI is InChI=1S/C31H34ClN5O4S/c1-3-22(32)30(39)36-15-7-8-19(17-36)34-28(38)27-26-25-24(13-14-33-29(25)42-27)37(31(40)35-26)23-12-11-21(16-18(23)2)41-20-9-5-4-6-10-20/h3-6,9-12,16,19,24-25,29,33H,7-8,13-15,17H2,1-2H3,(H,34,38)(H,35,40)/b22-3-/t19-,24?,25?,29?/m1/s1.

What are the key properties of N-[(3R)-1-[(Z)-2-chlorobut-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

N-[(3R)-1-[(Z)-2-chlorobut-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide has a molecular weight of 608.16 g/mol, XLogP of 4.83, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-[(Z)-2-chlorobut-2-enoyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 155922710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155922710 — identifiers, structure, computed properties (public domain)

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