1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-pyridin-2-yloxy-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide

C22H17F2N5O4S — CID 176762476

IUPAC1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-pyridin-2-yloxy-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide
SMILESO=S1(=O)CCc2cc(Oc3ccccn3)ccc2N1Cc1ccc(-c2nnc(C(F)F)o2)cn1
InChIInChI=1S/C22H17F2N5O4S/c23-20(24)22-28-27-21(33-22)15-4-5-16(26-12-15)13-29-18-7-6-17(32-19-3-1-2-9-25-19)11-14(18)8-10-34(29,30)31/h1-7,9,11-12,20H,8,10,13H2
InChIKeyWVNXXUUBVNJRDK-UHFFFAOYSA-N
MW485.47 g/mol
LogP4.15
Rot. Bonds6

About 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-pyridin-2-yloxy-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide

1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-pyridin-2-yloxy-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide (PubChem CID 176762476) has the molecular formula C22H17F2N5O4S and a molecular weight of 485.47 g/mol. Its IUPAC name is 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-pyridin-2-yloxy-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide.

Molecular Properties

Compound Name1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-pyridin-2-yloxy-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide
PubChem CID176762476
Molecular FormulaC22H17F2N5O4S
Molecular Weight485.47 g/mol
Exact Mass485.10
IUPAC Name1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-pyridin-2-yloxy-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide
SMILESO=S1(=O)CCc2cc(Oc3ccccn3)ccc2N1Cc1ccc(-c2nnc(C(F)F)o2)cn1
InChIInChI=1S/C22H17F2N5O4S/c23-20(24)22-28-27-21(33-22)15-4-5-16(26-12-15)13-29-18-7-6-17(32-19-3-1-2-9-25-19)11-14(18)8-10-34(29,30)31/h1-7,9,11-12,20H,8,10,13H2
InChIKeyWVNXXUUBVNJRDK-UHFFFAOYSA-N
XLogP4.15
TPSA111.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.47
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-pyridin-2-yloxy-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-pyridin-2-yloxy-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide?
The IUPAC name of 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-pyridin-2-yloxy-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide (CID 176762476) is 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-pyridin-2-yloxy-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide.
What is the SMILES notation for 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-pyridin-2-yloxy-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide?
The canonical SMILES for 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-pyridin-2-yloxy-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide is O=S1(=O)CCc2cc(Oc3ccccn3)ccc2N1Cc1ccc(-c2nnc(C(F)F)o2)cn1.
What is the InChIKey of 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-pyridin-2-yloxy-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide?
The InChIKey is WVNXXUUBVNJRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N5O4S/c23-20(24)22-28-27-21(33-22)15-4-5-16(26-12-15)13-29-18-7-6-17(32-19-3-1-2-9-25-19)11-14(18)8-10-34(29,30)31/h1-7,9,11-12,20H,8,10,13H2.
What are the key properties of 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-pyridin-2-yloxy-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide?
1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-pyridin-2-yloxy-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide has a molecular weight of 485.47 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-pyridin-2-yloxy-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide is sourced from PubChem (CID 176762476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).