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

C25H26ClFN4O5S — CID 171096426

IUPAC5-[(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
SMILESCC(=O)c1cc(Cl)cc2c1S(=O)(=O)N([C@H](c1n[nH]c(=O)o1)[C@@H](C)c1c(F)ccc(C)c1C)CN2C1CC1
InChIInChI=1S/C25H26ClFN4O5S/c1-12-5-8-19(27)21(13(12)2)14(3)22(24-28-29-25(33)36-24)31-11-30(17-6-7-17)20-10-16(26)9-18(15(4)32)23(20)37(31,34)35/h5,8-10,14,17,22H,6-7,11H2,1-4H3,(H,29,33)/t14-,22-/m0/s1
InChIKeySARXMZSSXHVION-FPTDNZKUSA-N
MW549.02 g/mol
LogP4.45
Rot. Bonds6

About 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

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 (PubChem CID 171096426) has the molecular formula C25H26ClFN4O5S and a molecular weight of 549.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID171096426
Molecular FormulaC25H26ClFN4O5S
Molecular Weight549.02 g/mol
Exact Mass548.13
IUPAC Name5-[(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
SMILESCC(=O)c1cc(Cl)cc2c1S(=O)(=O)N([C@H](c1n[nH]c(=O)o1)[C@@H](C)c1c(F)ccc(C)c1C)CN2C1CC1
InChIInChI=1S/C25H26ClFN4O5S/c1-12-5-8-19(27)21(13(12)2)14(3)22(24-28-29-25(33)36-24)31-11-30(17-6-7-17)20-10-16(26)9-18(15(4)32)23(20)37(31,34)35/h5,8-10,14,17,22H,6-7,11H2,1-4H3,(H,29,33)/t14-,22-/m0/s1
InChIKeySARXMZSSXHVION-FPTDNZKUSA-N
XLogP4.45
TPSA116.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.02
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 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-(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
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
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
CID 171096400
CID 171096400
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-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
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
[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
4-chloro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]piperidine-1-sulfonamide
CID 176725553
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-(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)c1cc(Cl)cc2c1S(=O)(=O)N([C@H](c1n[nH]c(=O)o1)[C@@H](C)c1c(F)ccc(C)c1C)CN2C1CC1.
What is the InChIKey of 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?
The InChIKey is SARXMZSSXHVION-FPTDNZKUSA-N. The full InChI is InChI=1S/C25H26ClFN4O5S/c1-12-5-8-19(27)21(13(12)2)14(3)22(24-28-29-25(33)36-24)31-11-30(17-6-7-17)20-10-16(26)9-18(15(4)32)23(20)37(31,34)35/h5,8-10,14,17,22H,6-7,11H2,1-4H3,(H,29,33)/t14-,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 549.02 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171096426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).