2-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methyl]-8-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide

C22H20F3N3O5S — CID 71183075

IUPAC2-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methyl]-8-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESO=S1(=O)c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1nnc(C2CCC2)o1
InChIInChI=1S/C22H20F3N3O5S/c23-22(24,25)33-17-7-4-14(5-8-17)16-6-9-18-19(12-16)34(29,30)28(10-11-31-18)13-20-26-27-21(32-20)15-2-1-3-15/h4-9,12,15H,1-3,10-11,13H2
InChIKeyBHNAFXABFIFBNN-UHFFFAOYSA-N
MW495.48 g/mol
LogP4.49
Rot. Bonds5

About 2-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methyl]-8-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide

2-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methyl]-8-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (PubChem CID 71183075) has the molecular formula C22H20F3N3O5S and a molecular weight of 495.48 g/mol. Its IUPAC name is 2-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methyl]-8-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name2-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methyl]-8-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
PubChem CID71183075
Molecular FormulaC22H20F3N3O5S
Molecular Weight495.48 g/mol
Exact Mass495.11
IUPAC Name2-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methyl]-8-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESO=S1(=O)c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1nnc(C2CCC2)o1
InChIInChI=1S/C22H20F3N3O5S/c23-22(24,25)33-17-7-4-14(5-8-17)16-6-9-18-19(12-16)34(29,30)28(10-11-31-18)13-20-26-27-21(32-20)15-2-1-3-15/h4-9,12,15H,1-3,10-11,13H2
InChIKeyBHNAFXABFIFBNN-UHFFFAOYSA-N
XLogP4.49
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.48
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methyl]-8-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The IUPAC name of 2-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methyl]-8-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (CID 71183075) is 2-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methyl]-8-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.
What is the SMILES notation for 2-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methyl]-8-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The canonical SMILES for 2-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methyl]-8-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is O=S1(=O)c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1nnc(C2CCC2)o1.
What is the InChIKey of 2-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methyl]-8-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The InChIKey is BHNAFXABFIFBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O5S/c23-22(24,25)33-17-7-4-14(5-8-17)16-6-9-18-19(12-16)34(29,30)28(10-11-31-18)13-20-26-27-21(32-20)15-2-1-3-15/h4-9,12,15H,1-3,10-11,13H2.
What are the key properties of 2-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methyl]-8-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
2-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methyl]-8-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide has a molecular weight of 495.48 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methyl]-8-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is sourced from PubChem (CID 71183075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).