N-[(3R)-1-(2-chloroacetyl)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

C₂₉H₃₂ClN₅O₄S — CID 155922803

About N-[(3R)-1-(2-chloroacetyl)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-(2-chloroacetyl)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 155922803) has the molecular formula C₂₉H₃₂ClN₅O₄S and a molecular weight of 582.13 g/mol. Its IUPAC name is N-[(3R)-1-(2-chloroacetyl)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-(2-chloroacetyl)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: 155922803
• Molecular Formula: C₂₉H₃₂ClN₅O₄S
• Molecular Weight: 582.13 g/mol
• Exact Mass: 581.19
• IUPAC Name: N-[(3R)-1-(2-chloroacetyl)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: Cc1cc(Oc2ccccc2)ccc1N1C(=O)NC2=C(C(=O)N[C@@H]3CCCN(C(=O)CCl)C3)SC3NCCC1C23
• InChI: InChI=1S/C29H32ClN5O4S/c1-17-14-20(39-19-7-3-2-4-8-19)9-10-21(17)35-22-11-12-31-28-24(22)25(33-29(35)38)26(40-28)27(37)32-18-6-5-13-34(16-18)23(36)15-30/h2-4,7-10,14,18,22,24,28,31H,5-6,11-13,15-16H2,1H3,(H,32,37)(H,33,38)/t18-,22?,24?,28?/m1/s1
• InChIKey: METFFOBOVPMQRY-UQHTVBEOSA-N
• XLogP: 3.93
• TPSA: 103.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.13
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-(2-chloroacetyl)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-(2-chloroacetyl)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 155922803) is N-[(3R)-1-(2-chloroacetyl)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-(2-chloroacetyl)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-(2-chloroacetyl)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 Cc1cc(Oc2ccccc2)ccc1N1C(=O)NC2=C(C(=O)N[C@@H]3CCCN(C(=O)CCl)C3)SC3NCCC1C23.

What is the InChIKey of N-[(3R)-1-(2-chloroacetyl)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 METFFOBOVPMQRY-UQHTVBEOSA-N. The full InChI is InChI=1S/C29H32ClN5O4S/c1-17-14-20(39-19-7-3-2-4-8-19)9-10-21(17)35-22-11-12-31-28-24(22)25(33-29(35)38)26(40-28)27(37)32-18-6-5-13-34(16-18)23(36)15-30/h2-4,7-10,14,18,22,24,28,31H,5-6,11-13,15-16H2,1H3,(H,32,37)(H,33,38)/t18-,22?,24?,28?/m1/s1.

What are the key properties of N-[(3R)-1-(2-chloroacetyl)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-(2-chloroacetyl)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 582.13 g/mol, XLogP of 3.93, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-(2-chloroacetyl)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 155922803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155922803 — identifiers, structure, computed properties (public domain)

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