3-methyl-N-[3-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide

C20H17F3N2O2S — CID 46101243

IUPAC3-methyl-N-[3-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide
SMILESCc1ccsc1C(=O)Nc1cc(-c2onc3c2CCCC3)cc(C(F)(F)F)c1
InChIInChI=1S/C20H17F3N2O2S/c1-11-6-7-28-18(11)19(26)24-14-9-12(8-13(10-14)20(21,22)23)17-15-4-2-3-5-16(15)25-27-17/h6-10H,2-5H2,1H3,(H,24,26)
InChIKeyJHVTTWUBGIIPOP-UHFFFAOYSA-N
MW406.43 g/mol
LogP5.86
Rot. Bonds3

About 3-methyl-N-[3-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide

3-methyl-N-[3-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide (PubChem CID 46101243) has the molecular formula C20H17F3N2O2S and a molecular weight of 406.43 g/mol. Its IUPAC name is 3-methyl-N-[3-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[3-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide
PubChem CID46101243
Molecular FormulaC20H17F3N2O2S
Molecular Weight406.43 g/mol
Exact Mass406.10
IUPAC Name3-methyl-N-[3-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide
SMILESCc1ccsc1C(=O)Nc1cc(-c2onc3c2CCCC3)cc(C(F)(F)F)c1
InChIInChI=1S/C20H17F3N2O2S/c1-11-6-7-28-18(11)19(26)24-14-9-12(8-13(10-14)20(21,22)23)17-15-4-2-3-5-16(15)25-27-17/h6-10H,2-5H2,1H3,(H,24,26)
InChIKeyJHVTTWUBGIIPOP-UHFFFAOYSA-N
XLogP5.86
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.43
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide?
The IUPAC name of 3-methyl-N-[3-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide (CID 46101243) is 3-methyl-N-[3-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-methyl-N-[3-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for 3-methyl-N-[3-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide is Cc1ccsc1C(=O)Nc1cc(-c2onc3c2CCCC3)cc(C(F)(F)F)c1.
What is the InChIKey of 3-methyl-N-[3-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide?
The InChIKey is JHVTTWUBGIIPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O2S/c1-11-6-7-28-18(11)19(26)24-14-9-12(8-13(10-14)20(21,22)23)17-15-4-2-3-5-16(15)25-27-17/h6-10H,2-5H2,1H3,(H,24,26).
What are the key properties of 3-methyl-N-[3-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide?
3-methyl-N-[3-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide has a molecular weight of 406.43 g/mol, XLogP of 5.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 46101243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).