5,6,7,8-tetradeuterio-1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide

C17H14F2N4O3S — CID 176762451

IUPAC5,6,7,8-tetradeuterio-1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])CCS(=O)(=O)N2Cc1ccc(-c2nnc(C(F)F)o2)cn1
InChIInChI=1S/C17H14F2N4O3S/c18-15(19)17-22-21-16(26-17)12-5-6-13(20-9-12)10-23-14-4-2-1-3-11(14)7-8-27(23,24)25/h1-6,9,15H,7-8,10H2/i1D,2D,3D,4D
InChIKeyBKGMXBXXSCCJDL-RHQRLBAQSA-N
MW396.41 g/mol
LogP2.96
Rot. Bonds4

About 5,6,7,8-tetradeuterio-1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide

5,6,7,8-tetradeuterio-1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide (PubChem CID 176762451) has the molecular formula C17H14F2N4O3S and a molecular weight of 396.41 g/mol. Its IUPAC name is 5,6,7,8-tetradeuterio-1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide.

Molecular Properties

Compound Name5,6,7,8-tetradeuterio-1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide
PubChem CID176762451
Molecular FormulaC17H14F2N4O3S
Molecular Weight396.41 g/mol
Exact Mass396.10
IUPAC Name5,6,7,8-tetradeuterio-1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])CCS(=O)(=O)N2Cc1ccc(-c2nnc(C(F)F)o2)cn1
InChIInChI=1S/C17H14F2N4O3S/c18-15(19)17-22-21-16(26-17)12-5-6-13(20-9-12)10-23-14-4-2-1-3-11(14)7-8-27(23,24)25/h1-6,9,15H,7-8,10H2/i1D,2D,3D,4D
InChIKeyBKGMXBXXSCCJDL-RHQRLBAQSA-N
XLogP2.96
TPSA89.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5,6,7,8-tetradeuterio-1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide with MolForge

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Launch Full Analysis

Related Compounds

1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-7-ol
CID 176762471
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
1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,2λ6,1-benzoxathiazine 2,2-dioxide
CID 176762461
1-[[5-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]methyl]-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide
CID 176762456
2-(difluoromethyl)-5-[6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 162443587
2-(difluoromethyl)-5-[6-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 162443501
3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]oxolan-3-ol
CID 162443015
2-(difluoromethyl)-5-[6-[(2-methylpyrazol-3-yl)oxymethyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 169290154
2-(difluoromethyl)-5-[6-[[4-(1H-indol-6-yl)triazol-1-yl]methyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 162442993
2-(difluoromethyl)-5-[6-[(5,6-dimethylbenzimidazol-1-yl)methyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 162767597
5-[1-[dideuterio-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]pyridin-2-amine
CID 162722864
2-(difluoromethyl)-5-[6-[(4-pyridin-2-yltriazol-1-yl)methyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 162443333

Frequently Asked Questions

What is the IUPAC name of 5,6,7,8-tetradeuterio-1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide?
The IUPAC name of 5,6,7,8-tetradeuterio-1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide (CID 176762451) is 5,6,7,8-tetradeuterio-1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide.
What is the SMILES notation for 5,6,7,8-tetradeuterio-1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide?
The canonical SMILES for 5,6,7,8-tetradeuterio-1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide is [2H]c1c([2H])c([2H])c2c(c1[2H])CCS(=O)(=O)N2Cc1ccc(-c2nnc(C(F)F)o2)cn1.
What is the InChIKey of 5,6,7,8-tetradeuterio-1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide?
The InChIKey is BKGMXBXXSCCJDL-RHQRLBAQSA-N. The full InChI is InChI=1S/C17H14F2N4O3S/c18-15(19)17-22-21-16(26-17)12-5-6-13(20-9-12)10-23-14-4-2-1-3-11(14)7-8-27(23,24)25/h1-6,9,15H,7-8,10H2/i1D,2D,3D,4D.
What are the key properties of 5,6,7,8-tetradeuterio-1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide?
5,6,7,8-tetradeuterio-1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide has a molecular weight of 396.41 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8-tetradeuterio-1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide is sourced from PubChem (CID 176762451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).