N-(1,3-thiazol-4-ylmethyl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide

C21H13Cl3F3N3O2S — CID 25217589

IUPACN-(1,3-thiazol-4-ylmethyl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide
SMILESO=C(NCc1cscn1)c1ccc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C21H13Cl3F3N3O2S/c22-15-5-13(6-16(23)18(15)24)20(21(25,26)27)7-17(30-32-20)11-1-3-12(4-2-11)19(31)28-8-14-9-33-10-29-14/h1-6,9-10H,7-8H2,(H,28,31)
InChIKeyUFOCNDIWUDRWHA-UHFFFAOYSA-N
MW534.77 g/mol
LogP6.62
Rot. Bonds5

About N-(1,3-thiazol-4-ylmethyl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide

N-(1,3-thiazol-4-ylmethyl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide (PubChem CID 25217589) has the molecular formula C21H13Cl3F3N3O2S and a molecular weight of 534.77 g/mol. Its IUPAC name is N-(1,3-thiazol-4-ylmethyl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide.

Molecular Properties

Compound NameN-(1,3-thiazol-4-ylmethyl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide
PubChem CID25217589
Molecular FormulaC21H13Cl3F3N3O2S
Molecular Weight534.77 g/mol
Exact Mass532.97
IUPAC NameN-(1,3-thiazol-4-ylmethyl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide
SMILESO=C(NCc1cscn1)c1ccc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C21H13Cl3F3N3O2S/c22-15-5-13(6-16(23)18(15)24)20(21(25,26)27)7-17(30-32-20)11-1-3-12(4-2-11)19(31)28-8-14-9-33-10-29-14/h1-6,9-10H,7-8H2,(H,28,31)
InChIKeyUFOCNDIWUDRWHA-UHFFFAOYSA-N
XLogP6.62
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.77
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-thiazol-4-ylmethyl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide?
The IUPAC name of N-(1,3-thiazol-4-ylmethyl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide (CID 25217589) is N-(1,3-thiazol-4-ylmethyl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide.
What is the SMILES notation for N-(1,3-thiazol-4-ylmethyl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide?
The canonical SMILES for N-(1,3-thiazol-4-ylmethyl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide is O=C(NCc1cscn1)c1ccc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1.
What is the InChIKey of N-(1,3-thiazol-4-ylmethyl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide?
The InChIKey is UFOCNDIWUDRWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl3F3N3O2S/c22-15-5-13(6-16(23)18(15)24)20(21(25,26)27)7-17(30-32-20)11-1-3-12(4-2-11)19(31)28-8-14-9-33-10-29-14/h1-6,9-10H,7-8H2,(H,28,31).
What are the key properties of N-(1,3-thiazol-4-ylmethyl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide?
N-(1,3-thiazol-4-ylmethyl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide has a molecular weight of 534.77 g/mol, XLogP of 6.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-thiazol-4-ylmethyl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide is sourced from PubChem (CID 25217589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).