4-methoxy-N-[3-[[5-[2-(trifluoromethyl)benzoyl]-1,3-thiazol-2-yl]amino]propyl]benzamide

C22H20F3N3O3S — CID 23442556

IUPAC4-methoxy-N-[3-[[5-[2-(trifluoromethyl)benzoyl]-1,3-thiazol-2-yl]amino]propyl]benzamide
SMILESCOc1ccc(C(=O)NCCCNc2ncc(C(=O)c3ccccc3C(F)(F)F)s2)cc1
InChIInChI=1S/C22H20F3N3O3S/c1-31-15-9-7-14(8-10-15)20(30)26-11-4-12-27-21-28-13-18(32-21)19(29)16-5-2-3-6-17(16)22(23,24)25/h2-3,5-10,13H,4,11-12H2,1H3,(H,26,30)(H,27,28)
InChIKeyCPGSBMFULCQOCY-UHFFFAOYSA-N
MW463.48 g/mol
LogP4.63
Rot. Bonds9

About 4-methoxy-N-[3-[[5-[2-(trifluoromethyl)benzoyl]-1,3-thiazol-2-yl]amino]propyl]benzamide

4-methoxy-N-[3-[[5-[2-(trifluoromethyl)benzoyl]-1,3-thiazol-2-yl]amino]propyl]benzamide (PubChem CID 23442556) has the molecular formula C22H20F3N3O3S and a molecular weight of 463.48 g/mol. Its IUPAC name is 4-methoxy-N-[3-[[5-[2-(trifluoromethyl)benzoyl]-1,3-thiazol-2-yl]amino]propyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[3-[[5-[2-(trifluoromethyl)benzoyl]-1,3-thiazol-2-yl]amino]propyl]benzamide
PubChem CID23442556
Molecular FormulaC22H20F3N3O3S
Molecular Weight463.48 g/mol
Exact Mass463.12
IUPAC Name4-methoxy-N-[3-[[5-[2-(trifluoromethyl)benzoyl]-1,3-thiazol-2-yl]amino]propyl]benzamide
SMILESCOc1ccc(C(=O)NCCCNc2ncc(C(=O)c3ccccc3C(F)(F)F)s2)cc1
InChIInChI=1S/C22H20F3N3O3S/c1-31-15-9-7-14(8-10-15)20(30)26-11-4-12-27-21-28-13-18(32-21)19(29)16-5-2-3-6-17(16)22(23,24)25/h2-3,5-10,13H,4,11-12H2,1H3,(H,26,30)(H,27,28)
InChIKeyCPGSBMFULCQOCY-UHFFFAOYSA-N
XLogP4.63
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.48
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[3-[[5-[2-(trifluoromethyl)benzoyl]-1,3-thiazol-2-yl]amino]propyl]benzamide?
The IUPAC name of 4-methoxy-N-[3-[[5-[2-(trifluoromethyl)benzoyl]-1,3-thiazol-2-yl]amino]propyl]benzamide (CID 23442556) is 4-methoxy-N-[3-[[5-[2-(trifluoromethyl)benzoyl]-1,3-thiazol-2-yl]amino]propyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[3-[[5-[2-(trifluoromethyl)benzoyl]-1,3-thiazol-2-yl]amino]propyl]benzamide?
The canonical SMILES for 4-methoxy-N-[3-[[5-[2-(trifluoromethyl)benzoyl]-1,3-thiazol-2-yl]amino]propyl]benzamide is COc1ccc(C(=O)NCCCNc2ncc(C(=O)c3ccccc3C(F)(F)F)s2)cc1.
What is the InChIKey of 4-methoxy-N-[3-[[5-[2-(trifluoromethyl)benzoyl]-1,3-thiazol-2-yl]amino]propyl]benzamide?
The InChIKey is CPGSBMFULCQOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O3S/c1-31-15-9-7-14(8-10-15)20(30)26-11-4-12-27-21-28-13-18(32-21)19(29)16-5-2-3-6-17(16)22(23,24)25/h2-3,5-10,13H,4,11-12H2,1H3,(H,26,30)(H,27,28).
What are the key properties of 4-methoxy-N-[3-[[5-[2-(trifluoromethyl)benzoyl]-1,3-thiazol-2-yl]amino]propyl]benzamide?
4-methoxy-N-[3-[[5-[2-(trifluoromethyl)benzoyl]-1,3-thiazol-2-yl]amino]propyl]benzamide has a molecular weight of 463.48 g/mol, XLogP of 4.63, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[3-[[5-[2-(trifluoromethyl)benzoyl]-1,3-thiazol-2-yl]amino]propyl]benzamide is sourced from PubChem (CID 23442556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).