1-[[5-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]methyl]-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide

C17H13F3N4O3S — CID 176762456

IUPAC1-[[5-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]methyl]-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide
SMILESO=S1(=O)CCc2ccccc2N1Cc1ccc(-c2nc(C(F)(F)F)no2)cn1
InChIInChI=1S/C17H13F3N4O3S/c18-17(19,20)16-22-15(27-23-16)12-5-6-13(21-9-12)10-24-14-4-2-1-3-11(14)7-8-28(24,25)26/h1-6,9H,7-8,10H2
InChIKeyRQOGVRROPDITON-UHFFFAOYSA-N
MW410.38 g/mol
LogP3.04
Rot. Bonds3

About 1-[[5-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]methyl]-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide

1-[[5-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]methyl]-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide (PubChem CID 176762456) has the molecular formula C17H13F3N4O3S and a molecular weight of 410.38 g/mol. Its IUPAC name is 1-[[5-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]methyl]-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide.

Molecular Properties

Compound Name1-[[5-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]methyl]-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide
PubChem CID176762456
Molecular FormulaC17H13F3N4O3S
Molecular Weight410.38 g/mol
Exact Mass410.07
IUPAC Name1-[[5-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]methyl]-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide
SMILESO=S1(=O)CCc2ccccc2N1Cc1ccc(-c2nc(C(F)(F)F)no2)cn1
InChIInChI=1S/C17H13F3N4O3S/c18-17(19,20)16-22-15(27-23-16)12-5-6-13(21-9-12)10-24-14-4-2-1-3-11(14)7-8-28(24,25)26/h1-6,9H,7-8,10H2
InChIKeyRQOGVRROPDITON-UHFFFAOYSA-N
XLogP3.04
TPSA89.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]methyl]-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide?
The IUPAC name of 1-[[5-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]methyl]-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide (CID 176762456) is 1-[[5-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]methyl]-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide.
What is the SMILES notation for 1-[[5-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]methyl]-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide?
The canonical SMILES for 1-[[5-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]methyl]-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide is O=S1(=O)CCc2ccccc2N1Cc1ccc(-c2nc(C(F)(F)F)no2)cn1.
What is the InChIKey of 1-[[5-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]methyl]-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide?
The InChIKey is RQOGVRROPDITON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O3S/c18-17(19,20)16-22-15(27-23-16)12-5-6-13(21-9-12)10-24-14-4-2-1-3-11(14)7-8-28(24,25)26/h1-6,9H,7-8,10H2.
What are the key properties of 1-[[5-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]methyl]-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide?
1-[[5-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]methyl]-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide has a molecular weight of 410.38 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]methyl]-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide is sourced from PubChem (CID 176762456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).