N-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]-4-[(2-propan-2-yloxy-4-pyridinyl)diazenyl]benzamide

C24H18F4N6O2S — CID 69226367

IUPACN-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]-4-[(2-propan-2-yloxy-4-pyridinyl)diazenyl]benzamide
SMILESCC(C)Oc1cc(/N=N/c2ccc(C(=O)Nc3nc(-c4ccc(F)c(C(F)(F)F)c4)ns3)cc2)ccn1
InChIInChI=1S/C24H18F4N6O2S/c1-13(2)36-20-12-17(9-10-29-20)33-32-16-6-3-14(4-7-16)22(35)31-23-30-21(34-37-23)15-5-8-19(25)18(11-15)24(26,27)28/h3-13H,1-2H3,(H,30,31,34,35)/b33-32+
InChIKeyVEQMHOPNAGLBHD-ULIFNZDWSA-N
MW530.51 g/mol
LogP7.21
Rot. Bonds7

About N-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]-4-[(2-propan-2-yloxy-4-pyridinyl)diazenyl]benzamide

N-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]-4-[(2-propan-2-yloxy-4-pyridinyl)diazenyl]benzamide (PubChem CID 69226367) has the molecular formula C24H18F4N6O2S and a molecular weight of 530.51 g/mol. Its IUPAC name is N-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]-4-[(2-propan-2-yloxy-4-pyridinyl)diazenyl]benzamide.

Molecular Properties

Compound NameN-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]-4-[(2-propan-2-yloxy-4-pyridinyl)diazenyl]benzamide
PubChem CID69226367
Molecular FormulaC24H18F4N6O2S
Molecular Weight530.51 g/mol
Exact Mass530.11
IUPAC NameN-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]-4-[(2-propan-2-yloxy-4-pyridinyl)diazenyl]benzamide
SMILESCC(C)Oc1cc(/N=N/c2ccc(C(=O)Nc3nc(-c4ccc(F)c(C(F)(F)F)c4)ns3)cc2)ccn1
InChIInChI=1S/C24H18F4N6O2S/c1-13(2)36-20-12-17(9-10-29-20)33-32-16-6-3-14(4-7-16)22(35)31-23-30-21(34-37-23)15-5-8-19(25)18(11-15)24(26,27)28/h3-13H,1-2H3,(H,30,31,34,35)/b33-32+
InChIKeyVEQMHOPNAGLBHD-ULIFNZDWSA-N
XLogP7.21
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.51
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]-4-[(2-propan-2-yloxy-4-pyridinyl)diazenyl]benzamide?
The IUPAC name of N-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]-4-[(2-propan-2-yloxy-4-pyridinyl)diazenyl]benzamide (CID 69226367) is N-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]-4-[(2-propan-2-yloxy-4-pyridinyl)diazenyl]benzamide.
What is the SMILES notation for N-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]-4-[(2-propan-2-yloxy-4-pyridinyl)diazenyl]benzamide?
The canonical SMILES for N-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]-4-[(2-propan-2-yloxy-4-pyridinyl)diazenyl]benzamide is CC(C)Oc1cc(/N=N/c2ccc(C(=O)Nc3nc(-c4ccc(F)c(C(F)(F)F)c4)ns3)cc2)ccn1.
What is the InChIKey of N-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]-4-[(2-propan-2-yloxy-4-pyridinyl)diazenyl]benzamide?
The InChIKey is VEQMHOPNAGLBHD-ULIFNZDWSA-N. The full InChI is InChI=1S/C24H18F4N6O2S/c1-13(2)36-20-12-17(9-10-29-20)33-32-16-6-3-14(4-7-16)22(35)31-23-30-21(34-37-23)15-5-8-19(25)18(11-15)24(26,27)28/h3-13H,1-2H3,(H,30,31,34,35)/b33-32+.
What are the key properties of N-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]-4-[(2-propan-2-yloxy-4-pyridinyl)diazenyl]benzamide?
N-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]-4-[(2-propan-2-yloxy-4-pyridinyl)diazenyl]benzamide has a molecular weight of 530.51 g/mol, XLogP of 7.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]-4-[(2-propan-2-yloxy-4-pyridinyl)diazenyl]benzamide is sourced from PubChem (CID 69226367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).