3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide

C24H19F3N2O2S — CID 42771885

IUPAC3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
SMILESCc1cccc2oc(SCc3cccc(C(=O)NCc4cccc(C(F)(F)F)c4)c3)nc12
InChIInChI=1S/C24H19F3N2O2S/c1-15-5-2-10-20-21(15)29-23(31-20)32-14-17-7-3-8-18(11-17)22(30)28-13-16-6-4-9-19(12-16)24(25,26)27/h2-12H,13-14H2,1H3,(H,28,30)
InChIKeyVAWIRSMAAGEXFQ-UHFFFAOYSA-N
MW456.49 g/mol
LogP6.38
Rot. Bonds6

About 3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide

3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide (PubChem CID 42771885) has the molecular formula C24H19F3N2O2S and a molecular weight of 456.49 g/mol. Its IUPAC name is 3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
PubChem CID42771885
Molecular FormulaC24H19F3N2O2S
Molecular Weight456.49 g/mol
Exact Mass456.11
IUPAC Name3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
SMILESCc1cccc2oc(SCc3cccc(C(=O)NCc4cccc(C(F)(F)F)c4)c3)nc12
InChIInChI=1S/C24H19F3N2O2S/c1-15-5-2-10-20-21(15)29-23(31-20)32-14-17-7-3-8-18(11-17)22(30)28-13-16-6-4-9-19(12-16)24(25,26)27/h2-12H,13-14H2,1H3,(H,28,30)
InChIKeyVAWIRSMAAGEXFQ-UHFFFAOYSA-N
XLogP6.38
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.49
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 7236992
[4-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3694638
1-[4-[3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
CID 5243267
3-(trifluoromethyl)-N-[[3-[[[3-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]benzamide
CID 4076220
3-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 42660464
2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 1200755
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 4990452
3-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 3950620
[4-(2-chlorophenyl)piperazin-1-yl]-[3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone
CID 5211155
N-[[3-(trifluoromethyl)phenyl]methyl]quinoline-6-carboxamide
CID 59192094
4-(dimethylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 27515025
4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 42754463

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
The IUPAC name of 3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide (CID 42771885) is 3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
The canonical SMILES for 3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide is Cc1cccc2oc(SCc3cccc(C(=O)NCc4cccc(C(F)(F)F)c4)c3)nc12.
What is the InChIKey of 3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
The InChIKey is VAWIRSMAAGEXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O2S/c1-15-5-2-10-20-21(15)29-23(31-20)32-14-17-7-3-8-18(11-17)22(30)28-13-16-6-4-9-19(12-16)24(25,26)27/h2-12H,13-14H2,1H3,(H,28,30).
What are the key properties of 3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide has a molecular weight of 456.49 g/mol, XLogP of 6.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 42771885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).