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

C24H27ClFN5O5S — CID 171096771

IUPAC6-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
SMILESCc1ccc(F)c([C@H](C)[C@@H](c2n[nH]c(=O)o2)N2CN(C)c3cc(Cl)cc(C(=O)N(C)C)c3S2(=O)=O)c1C
InChIInChI=1S/C24H27ClFN5O5S/c1-12-7-8-17(26)19(13(12)2)14(3)20(22-27-28-24(33)36-22)31-11-30(6)18-10-15(25)9-16(23(32)29(4)5)21(18)37(31,34)35/h7-10,14,20H,11H2,1-6H3,(H,28,33)/t14-,20-/m0/s1
InChIKeyJQKBBKZIWNVTSZ-XOBRGWDASA-N
MW552.03 g/mol
LogP3.42
Rot. Bonds5

About 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

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 (PubChem CID 171096771) has the molecular formula C24H27ClFN5O5S and a molecular weight of 552.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID171096771
Molecular FormulaC24H27ClFN5O5S
Molecular Weight552.03 g/mol
Exact Mass551.14
IUPAC Name6-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
SMILESCc1ccc(F)c([C@H](C)[C@@H](c2n[nH]c(=O)o2)N2CN(C)c3cc(Cl)cc(C(=O)N(C)C)c3S2(=O)=O)c1C
InChIInChI=1S/C24H27ClFN5O5S/c1-12-7-8-17(26)19(13(12)2)14(3)20(22-27-28-24(33)36-22)31-11-30(6)18-10-15(25)9-16(23(32)29(4)5)21(18)37(31,34)35/h7-10,14,20H,11H2,1-6H3,(H,28,33)/t14-,20-/m0/s1
InChIKeyJQKBBKZIWNVTSZ-XOBRGWDASA-N
XLogP3.42
TPSA119.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.03
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(F)c([C@H](C)[C@@H](c2n[nH]c(=O)o2)N2CN(C)c3cc(Cl)cc(C(=O)N(C)C)c3S2(=O)=O)c1C.
What is the InChIKey of 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?
The InChIKey is JQKBBKZIWNVTSZ-XOBRGWDASA-N. The full InChI is InChI=1S/C24H27ClFN5O5S/c1-12-7-8-17(26)19(13(12)2)14(3)20(22-27-28-24(33)36-22)31-11-30(6)18-10-15(25)9-16(23(32)29(4)5)21(18)37(31,34)35/h7-10,14,20H,11H2,1-6H3,(H,28,33)/t14-,20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 552.03 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171096771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).