N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide

C26H19F3N2O2S — CID 46101160

IUPACN-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide
SMILESCN(C(=O)c1ccc(SC(F)(F)F)cc1)c1ccc(-c2onc3c2CCc2ccccc2-3)cc1
InChIInChI=1S/C26H19F3N2O2S/c1-31(25(32)18-8-13-20(14-9-18)34-26(27,28)29)19-11-6-17(7-12-19)24-22-15-10-16-4-2-3-5-21(16)23(22)30-33-24/h2-9,11-14H,10,15H2,1H3
InChIKeyPTJZXEWBTRMJPS-UHFFFAOYSA-N
MW480.51 g/mol
LogP7.00
Rot. Bonds4

About N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide

N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide (PubChem CID 46101160) has the molecular formula C26H19F3N2O2S and a molecular weight of 480.51 g/mol. Its IUPAC name is N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide
PubChem CID46101160
Molecular FormulaC26H19F3N2O2S
Molecular Weight480.51 g/mol
Exact Mass480.11
IUPAC NameN-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide
SMILESCN(C(=O)c1ccc(SC(F)(F)F)cc1)c1ccc(-c2onc3c2CCc2ccccc2-3)cc1
InChIInChI=1S/C26H19F3N2O2S/c1-31(25(32)18-8-13-20(14-9-18)34-26(27,28)29)19-11-6-17(7-12-19)24-22-15-10-16-4-2-3-5-21(16)23(22)30-33-24/h2-9,11-14H,10,15H2,1H3
InChIKeyPTJZXEWBTRMJPS-UHFFFAOYSA-N
XLogP7.00
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.51
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide?
The IUPAC name of N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide (CID 46101160) is N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide.
What is the SMILES notation for N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide?
The canonical SMILES for N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide is CN(C(=O)c1ccc(SC(F)(F)F)cc1)c1ccc(-c2onc3c2CCc2ccccc2-3)cc1.
What is the InChIKey of N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide?
The InChIKey is PTJZXEWBTRMJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N2O2S/c1-31(25(32)18-8-13-20(14-9-18)34-26(27,28)29)19-11-6-17(7-12-19)24-22-15-10-16-4-2-3-5-21(16)23(22)30-33-24/h2-9,11-14H,10,15H2,1H3.
What are the key properties of N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide?
N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide has a molecular weight of 480.51 g/mol, XLogP of 7.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide is sourced from PubChem (CID 46101160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).