5-[(1S,2R)-1-[6-chloro-4-(oxan-4-yl)-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one

C25H28ClFN4O5S — CID 171096713

IUPAC5-[(1S,2R)-1-[6-chloro-4-(oxan-4-yl)-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one
SMILESCc1ccc(F)c([C@@H](C)[C@@H](c2n[nH]c(=O)o2)N2CN(C3CCOCC3)c3cc(Cl)ccc3S2(=O)=O)c1C
InChIInChI=1S/C25H28ClFN4O5S/c1-14-4-6-19(27)22(15(14)2)16(3)23(24-28-29-25(32)36-24)31-13-30(18-8-10-35-11-9-18)20-12-17(26)5-7-21(20)37(31,33)34/h4-7,12,16,18,23H,8-11,13H2,1-3H3,(H,29,32)/t16-,23+/m1/s1
InChIKeyHVQMCZIBGGONJT-MWTRTKDXSA-N
MW551.04 g/mol
LogP4.26
Rot. Bonds5

About 5-[(1S,2R)-1-[6-chloro-4-(oxan-4-yl)-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one

5-[(1S,2R)-1-[6-chloro-4-(oxan-4-yl)-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 171096713) has the molecular formula C25H28ClFN4O5S and a molecular weight of 551.04 g/mol. Its IUPAC name is 5-[(1S,2R)-1-[6-chloro-4-(oxan-4-yl)-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[(1S,2R)-1-[6-chloro-4-(oxan-4-yl)-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one
PubChem CID171096713
Molecular FormulaC25H28ClFN4O5S
Molecular Weight551.04 g/mol
Exact Mass550.15
IUPAC Name5-[(1S,2R)-1-[6-chloro-4-(oxan-4-yl)-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one
SMILESCc1ccc(F)c([C@@H](C)[C@@H](c2n[nH]c(=O)o2)N2CN(C3CCOCC3)c3cc(Cl)ccc3S2(=O)=O)c1C
InChIInChI=1S/C25H28ClFN4O5S/c1-14-4-6-19(27)22(15(14)2)16(3)23(24-28-29-25(32)36-24)31-13-30(18-8-10-35-11-9-18)20-12-17(26)5-7-21(20)37(31,33)34/h4-7,12,16,18,23H,8-11,13H2,1-3H3,(H,29,32)/t16-,23+/m1/s1
InChIKeyHVQMCZIBGGONJT-MWTRTKDXSA-N
XLogP4.26
TPSA108.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.04
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[(1S,2R)-1-[6-chloro-4-(oxan-4-yl)-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2R)-1-[6-chloro-4-(oxan-4-yl)-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[(1S,2R)-1-[6-chloro-4-(oxan-4-yl)-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one (CID 171096713) is 5-[(1S,2R)-1-[6-chloro-4-(oxan-4-yl)-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[(1S,2R)-1-[6-chloro-4-(oxan-4-yl)-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[(1S,2R)-1-[6-chloro-4-(oxan-4-yl)-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one is Cc1ccc(F)c([C@@H](C)[C@@H](c2n[nH]c(=O)o2)N2CN(C3CCOCC3)c3cc(Cl)ccc3S2(=O)=O)c1C.
What is the InChIKey of 5-[(1S,2R)-1-[6-chloro-4-(oxan-4-yl)-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is HVQMCZIBGGONJT-MWTRTKDXSA-N. The full InChI is InChI=1S/C25H28ClFN4O5S/c1-14-4-6-19(27)22(15(14)2)16(3)23(24-28-29-25(32)36-24)31-13-30(18-8-10-35-11-9-18)20-12-17(26)5-7-21(20)37(31,33)34/h4-7,12,16,18,23H,8-11,13H2,1-3H3,(H,29,32)/t16-,23+/m1/s1.
What are the key properties of 5-[(1S,2R)-1-[6-chloro-4-(oxan-4-yl)-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one?
5-[(1S,2R)-1-[6-chloro-4-(oxan-4-yl)-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 551.04 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,2R)-1-[6-chloro-4-(oxan-4-yl)-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 171096713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).