2-naphthalen-1-yl-N-[(1R)-2,2,2-trichloro-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]acetamide

C26H25Cl3N4O2S — CID 95370925

About 2-naphthalen-1-yl-N-[(1R)-2,2,2-trichloro-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]acetamide

2-naphthalen-1-yl-N-[(1R)-2,2,2-trichloro-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]acetamide (PubChem CID 95370925) has the molecular formula C26H25Cl3N4O2S and a molecular weight of 563.94 g/mol. Its IUPAC name is 2-naphthalen-1-yl-N-[(1R)-2,2,2-trichloro-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-naphthalen-1-yl-N-[(1R)-2,2,2-trichloro-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]acetamide
• PubChem CID: 95370925
• Molecular Formula: C26H25Cl3N4O2S
• Molecular Weight: 563.94 g/mol
• Exact Mass: 562.08
• IUPAC Name: 2-naphthalen-1-yl-N-[(1R)-2,2,2-trichloro-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]acetamide
• SMILES: O=C(Cc1cccc2ccccc12)N[C@H](NC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl
• InChI: InChI=1S/C26H25Cl3N4O2S/c27-26(28,29)24(30-22(34)12-18-7-3-6-17-5-1-2-8-20(17)18)31-25(36)32-13-16-11-19(15-32)21-9-4-10-23(35)33(21)14-16/h1-10,16,19,24H,11-15H2,(H,30,34)(H,31,36)/t16-,19+,24+/m0/s1
• InChIKey: KXYOMHDEEVWVFE-LSRZYVKLSA-N
• XLogP: 4.35
• TPSA: 66.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.94
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-1-yl-N-[(1R)-2,2,2-trichloro-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]acetamide?

The IUPAC name of 2-naphthalen-1-yl-N-[(1R)-2,2,2-trichloro-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]acetamide (CID 95370925) is 2-naphthalen-1-yl-N-[(1R)-2,2,2-trichloro-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]acetamide.

What is the SMILES notation for 2-naphthalen-1-yl-N-[(1R)-2,2,2-trichloro-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]acetamide?

The canonical SMILES for 2-naphthalen-1-yl-N-[(1R)-2,2,2-trichloro-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]acetamide is O=C(Cc1cccc2ccccc12)N[C@H](NC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl.

What is the InChIKey of 2-naphthalen-1-yl-N-[(1R)-2,2,2-trichloro-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]acetamide?

The InChIKey is KXYOMHDEEVWVFE-LSRZYVKLSA-N. The full InChI is InChI=1S/C26H25Cl3N4O2S/c27-26(28,29)24(30-22(34)12-18-7-3-6-17-5-1-2-8-20(17)18)31-25(36)32-13-16-11-19(15-32)21-9-4-10-23(35)33(21)14-16/h1-10,16,19,24H,11-15H2,(H,30,34)(H,31,36)/t16-,19+,24+/m0/s1.

What are the key properties of 2-naphthalen-1-yl-N-[(1R)-2,2,2-trichloro-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]acetamide?

2-naphthalen-1-yl-N-[(1R)-2,2,2-trichloro-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]acetamide has a molecular weight of 563.94 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-naphthalen-1-yl-N-[(1R)-2,2,2-trichloro-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]acetamide is sourced from PubChem (CID 95370925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).