4-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]benzamide

C22H14ClF3N2O2S — CID 18830325

IUPAC4-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(CSc2nc3ccccc3o2)cc1
InChIInChI=1S/C22H14ClF3N2O2S/c23-16-10-9-15(22(24,25)26)11-18(16)27-20(29)14-7-5-13(6-8-14)12-31-21-28-17-3-1-2-4-19(17)30-21/h1-11H,12H2,(H,27,29)
InChIKeyJYGFWXBIRMTVTQ-UHFFFAOYSA-N
MW462.88 g/mol
LogP7.04
Rot. Bonds5

About 4-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]benzamide

4-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 18830325) has the molecular formula C22H14ClF3N2O2S and a molecular weight of 462.88 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]benzamide
PubChem CID18830325
Molecular FormulaC22H14ClF3N2O2S
Molecular Weight462.88 g/mol
Exact Mass462.04
IUPAC Name4-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(CSc2nc3ccccc3o2)cc1
InChIInChI=1S/C22H14ClF3N2O2S/c23-16-10-9-15(22(24,25)26)11-18(16)27-20(29)14-7-5-13(6-8-14)12-31-21-28-17-3-1-2-4-19(17)30-21/h1-11H,12H2,(H,27,29)
InChIKeyJYGFWXBIRMTVTQ-UHFFFAOYSA-N
XLogP7.04
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.88
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(phenylsulfanylmethyl)benzamide
CID 126129121
4-(1,3-benzoxazol-2-ylsulfanylmethyl)-N,N-dimethylbenzamide
CID 78761799
4-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]benzamide
CID 18830335
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-oxochromene-2-carboxamide
CID 17014479
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 9458453
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 1317339
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-chlorophenyl)acetamide
CID 708751
[4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-pyrrolidin-1-ylmethanone
CID 32970266
N-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylfuran-2-carboxamide
CID 4175923
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-nitrobenzamide
CID 3582375
methyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]benzoate
CID 54787072
1-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 134100741

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]benzamide (CID 18830325) is 4-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]benzamide is O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(CSc2nc3ccccc3o2)cc1.
What is the InChIKey of 4-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is JYGFWXBIRMTVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3N2O2S/c23-16-10-9-15(22(24,25)26)11-18(16)27-20(29)14-7-5-13(6-8-14)12-31-21-28-17-3-1-2-4-19(17)30-21/h1-11H,12H2,(H,27,29).
What are the key properties of 4-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]benzamide?
4-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 462.88 g/mol, XLogP of 7.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 18830325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).