5-[(1S,2R)-1-[6-chloro-4-[(3S)-oxan-3-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 176931540

IUPAC5-[(1S,2R)-1-[6-chloro-4-[(3S)-oxan-3-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([C@H]3CCCOC3)c3cc(Cl)ccc3S2(=O)=O)c1C
InChIInChI=1S/C25H28ClFN4O5S/c1-14-6-8-19(27)22(15(14)2)16(3)23(24-28-29-25(32)36-24)31-13-30(18-5-4-10-35-12-18)20-11-17(26)7-9-21(20)37(31,33)34/h6-9,11,16,18,23H,4-5,10,12-13H2,1-3H3,(H,29,32)/t16-,18+,23+/m1/s1
InChIKeyBKCHUNWDIPHIQB-QSAZIKIQSA-N
MW551.04 g/mol
LogP4.26
Rot. Bonds5

About 5-[(1S,2R)-1-[6-chloro-4-[(3S)-oxan-3-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-[(3S)-oxan-3-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 176931540) 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-[(3S)-oxan-3-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-[(3S)-oxan-3-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 CID176931540
Molecular FormulaC25H28ClFN4O5S
Molecular Weight551.04 g/mol
Exact Mass550.15
IUPAC Name5-[(1S,2R)-1-[6-chloro-4-[(3S)-oxan-3-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([C@H]3CCCOC3)c3cc(Cl)ccc3S2(=O)=O)c1C
InChIInChI=1S/C25H28ClFN4O5S/c1-14-6-8-19(27)22(15(14)2)16(3)23(24-28-29-25(32)36-24)31-13-30(18-5-4-10-35-12-18)20-11-17(26)7-9-21(20)37(31,33)34/h6-9,11,16,18,23H,4-5,10,12-13H2,1-3H3,(H,29,32)/t16-,18+,23+/m1/s1
InChIKeyBKCHUNWDIPHIQB-QSAZIKIQSA-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-[(3S)-oxan-3-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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Related Compounds

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
5-[(1S,2R)-1-[6-chloro-1,1-dioxo-4-[[(2S)-oxolan-2-yl]methyl]-3H-1λ6,2,4-benzothiadiazin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one
CID 171096422
CID 171096400
CID 171096400
5-[(1S,2R)-1-(8-acetyl-6-chloro-4-cyclopropyl-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 171096426
5-[(1S,2R)-1-(6-chloro-4,7-dimethyl-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 171096538
5-[(1S,2R)-1-(6-chloro-3,4-dimethyl-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 171096359
6-chloro-2-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-N,N,4-trimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazine-8-carboxamide
CID 171096771
[2-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-methyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl] benzoate
CID 171096509
5-[(1S,2R)-1-[7-chloro-8-(methoxymethyl)-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one
CID 171096402
5-[(1S,2R)-1-(8-acetyl-6-chloro-1,1-dioxo-3H-4,1λ6,2-benzoxathiazin-2-yl)-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one
CID 171096418
N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-sulfonamide
CID 176725552
5-[1-[8-(bromomethyl)-6-chloro-4-methyl-1-oxo-3H-1λ4,2,4-benzothiadiazin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one
CID 171096521

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2R)-1-[6-chloro-4-[(3S)-oxan-3-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-[(3S)-oxan-3-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 176931540) is 5-[(1S,2R)-1-[6-chloro-4-[(3S)-oxan-3-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-[(3S)-oxan-3-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-[(3S)-oxan-3-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([C@H]3CCCOC3)c3cc(Cl)ccc3S2(=O)=O)c1C.
What is the InChIKey of 5-[(1S,2R)-1-[6-chloro-4-[(3S)-oxan-3-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 BKCHUNWDIPHIQB-QSAZIKIQSA-N. The full InChI is InChI=1S/C25H28ClFN4O5S/c1-14-6-8-19(27)22(15(14)2)16(3)23(24-28-29-25(32)36-24)31-13-30(18-5-4-10-35-12-18)20-11-17(26)7-9-21(20)37(31,33)34/h6-9,11,16,18,23H,4-5,10,12-13H2,1-3H3,(H,29,32)/t16-,18+,23+/m1/s1.
What are the key properties of 5-[(1S,2R)-1-[6-chloro-4-[(3S)-oxan-3-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-[(3S)-oxan-3-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-[(3S)-oxan-3-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 176931540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).