4-methoxy-N-[(1S)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]benzamide

C22H22Cl3N5O3S — CID 1132282

About 4-methoxy-N-[(1S)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]benzamide

4-methoxy-N-[(1S)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]benzamide (PubChem CID 1132282) has the molecular formula C22H22Cl3N5O3S and a molecular weight of 542.88 g/mol. Its IUPAC name is 4-methoxy-N-[(1S)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[(1S)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]benzamide
• PubChem CID: 1132282
• Molecular Formula: C22H22Cl3N5O3S
• Molecular Weight: 542.88 g/mol
• Exact Mass: 541.05
• IUPAC Name: 4-methoxy-N-[(1S)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]benzamide
• SMILES: COc1ccc(C(=O)N[C@@H](NC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)C(Cl)(Cl)Cl)cc1
• InChI: InChI=1S/C22H22Cl3N5O3S/c1-13-17(19(32)30(29(13)2)15-7-5-4-6-8-15)26-21(34)28-20(22(23,24)25)27-18(31)14-9-11-16(33-3)12-10-14/h4-12,20H,1-3H3,(H,27,31)(H2,26,28,34)/t20-/m0/s1
• InChIKey: WOLRTYKJTDWYGN-FQEVSTJZSA-N
• XLogP: 3.91
• TPSA: 89.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.88
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 4-methoxy-N-[(1S)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]benzamide?

The IUPAC name of 4-methoxy-N-[(1S)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]benzamide (CID 1132282) is 4-methoxy-N-[(1S)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]benzamide.

What is the SMILES notation for 4-methoxy-N-[(1S)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]benzamide?

The canonical SMILES for 4-methoxy-N-[(1S)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]benzamide is COc1ccc(C(=O)N[C@@H](NC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)C(Cl)(Cl)Cl)cc1.

What is the InChIKey of 4-methoxy-N-[(1S)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]benzamide?

The InChIKey is WOLRTYKJTDWYGN-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H22Cl3N5O3S/c1-13-17(19(32)30(29(13)2)15-7-5-4-6-8-15)26-21(34)28-20(22(23,24)25)27-18(31)14-9-11-16(33-3)12-10-14/h4-12,20H,1-3H3,(H,27,31)(H2,26,28,34)/t20-/m0/s1.

What are the key properties of 4-methoxy-N-[(1S)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]benzamide?

4-methoxy-N-[(1S)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]benzamide has a molecular weight of 542.88 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[(1S)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]benzamide is sourced from PubChem (CID 1132282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).