N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]-2-(trifluoromethyl)benzamide

C18H14F3N3O3S — CID 86266911

IUPACN-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]-2-(trifluoromethyl)benzamide
SMILESCc1noc(-c2c(NC(=O)c3ccccc3C(F)(F)F)sc3c2CCOC3)n1
InChIInChI=1S/C18H14F3N3O3S/c1-9-22-16(27-24-9)14-11-6-7-26-8-13(11)28-17(14)23-15(25)10-4-2-3-5-12(10)18(19,20)21/h2-5H,6-8H2,1H3,(H,23,25)
InChIKeyNVQCAELMBXUBNE-UHFFFAOYSA-N
MW409.39 g/mol
LogP4.45
Rot. Bonds3

About N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]-2-(trifluoromethyl)benzamide

N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]-2-(trifluoromethyl)benzamide (PubChem CID 86266911) has the molecular formula C18H14F3N3O3S and a molecular weight of 409.39 g/mol. Its IUPAC name is N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]-2-(trifluoromethyl)benzamide
PubChem CID86266911
Molecular FormulaC18H14F3N3O3S
Molecular Weight409.39 g/mol
Exact Mass409.07
IUPAC NameN-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]-2-(trifluoromethyl)benzamide
SMILESCc1noc(-c2c(NC(=O)c3ccccc3C(F)(F)F)sc3c2CCOC3)n1
InChIInChI=1S/C18H14F3N3O3S/c1-9-22-16(27-24-9)14-11-6-7-26-8-13(11)28-17(14)23-15(25)10-4-2-3-5-12(10)18(19,20)21/h2-5H,6-8H2,1H3,(H,23,25)
InChIKeyNVQCAELMBXUBNE-UHFFFAOYSA-N
XLogP4.45
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]-2-(trifluoromethyl)benzamide (CID 86266911) is N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]-2-(trifluoromethyl)benzamide is Cc1noc(-c2c(NC(=O)c3ccccc3C(F)(F)F)sc3c2CCOC3)n1.
What is the InChIKey of N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]-2-(trifluoromethyl)benzamide?
The InChIKey is NVQCAELMBXUBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O3S/c1-9-22-16(27-24-9)14-11-6-7-26-8-13(11)28-17(14)23-15(25)10-4-2-3-5-12(10)18(19,20)21/h2-5H,6-8H2,1H3,(H,23,25).
What are the key properties of N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]-2-(trifluoromethyl)benzamide?
N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 409.39 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 86266911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).