4-[[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole

C21H18F3N3OS — CID 4554757

IUPAC4-[[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1CSc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1
InChIInChI=1S/C21H18F3N3OS/c1-13-17(14(2)28-26-13)12-29-20-25-18-10-16(21(22,23)24)8-9-19(18)27(20)11-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3
InChIKeyIYDKVLYGBYUPOT-UHFFFAOYSA-N
MW417.46 g/mol
LogP6.00
Rot. Bonds5

About 4-[[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole

4-[[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 4554757) has the molecular formula C21H18F3N3OS and a molecular weight of 417.46 g/mol. Its IUPAC name is 4-[[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
PubChem CID4554757
Molecular FormulaC21H18F3N3OS
Molecular Weight417.46 g/mol
Exact Mass417.11
IUPAC Name4-[[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1CSc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1
InChIInChI=1S/C21H18F3N3OS/c1-13-17(14(2)28-26-13)12-29-20-25-18-10-16(21(22,23)24)8-9-19(18)27(20)11-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3
InChIKeyIYDKVLYGBYUPOT-UHFFFAOYSA-N
XLogP6.00
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.46
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole (CID 4554757) is 4-[[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1CSc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1.
What is the InChIKey of 4-[[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is IYDKVLYGBYUPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3OS/c1-13-17(14(2)28-26-13)12-29-20-25-18-10-16(21(22,23)24)8-9-19(18)27(20)11-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3.
What are the key properties of 4-[[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
4-[[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 417.46 g/mol, XLogP of 6.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 4554757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).