2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide

C20H19F3N4O2S — CID 138603046

IUPAC2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide
SMILESCc1cc(CSc2ccccc2C(=O)NCCNc2ccc(C(F)(F)F)cn2)on1
InChIInChI=1S/C20H19F3N4O2S/c1-13-10-15(29-27-13)12-30-17-5-3-2-4-16(17)19(28)25-9-8-24-18-7-6-14(11-26-18)20(21,22)23/h2-7,10-11H,8-9,12H2,1H3,(H,24,26)(H,25,28)
InChIKeyXUVFNUCJWFOWJG-UHFFFAOYSA-N
MW436.46 g/mol
LogP4.53
Rot. Bonds8

About 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide

2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide (PubChem CID 138603046) has the molecular formula C20H19F3N4O2S and a molecular weight of 436.46 g/mol. Its IUPAC name is 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide
PubChem CID138603046
Molecular FormulaC20H19F3N4O2S
Molecular Weight436.46 g/mol
Exact Mass436.12
IUPAC Name2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide
SMILESCc1cc(CSc2ccccc2C(=O)NCCNc2ccc(C(F)(F)F)cn2)on1
InChIInChI=1S/C20H19F3N4O2S/c1-13-10-15(29-27-13)12-30-17-5-3-2-4-16(17)19(28)25-9-8-24-18-7-6-14(11-26-18)20(21,22)23/h2-7,10-11H,8-9,12H2,1H3,(H,24,26)(H,25,28)
InChIKeyXUVFNUCJWFOWJG-UHFFFAOYSA-N
XLogP4.53
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 54.53
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 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide?
The IUPAC name of 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide (CID 138603046) is 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide.
What is the SMILES notation for 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide?
The canonical SMILES for 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide is Cc1cc(CSc2ccccc2C(=O)NCCNc2ccc(C(F)(F)F)cn2)on1.
What is the InChIKey of 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide?
The InChIKey is XUVFNUCJWFOWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O2S/c1-13-10-15(29-27-13)12-30-17-5-3-2-4-16(17)19(28)25-9-8-24-18-7-6-14(11-26-18)20(21,22)23/h2-7,10-11H,8-9,12H2,1H3,(H,24,26)(H,25,28).
What are the key properties of 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide?
2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide has a molecular weight of 436.46 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide is sourced from PubChem (CID 138603046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).