5-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]-2-(trifluoromethylsulfanylamino)benzonitrile

C20H17F3N4S2 — CID 134549745

IUPAC5-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]-2-(trifluoromethylsulfanylamino)benzonitrile
SMILESCC(C)Cc1cc(-c2nc(-c3ccc(NSC(F)(F)F)c(C#N)c3)cs2)ccn1
InChIInChI=1S/C20H17F3N4S2/c1-12(2)7-16-9-14(5-6-25-16)19-26-18(11-28-19)13-3-4-17(15(8-13)10-24)27-29-20(21,22)23/h3-6,8-9,11-12,27H,7H2,1-2H3
InChIKeyOMDJRFGGEPQXLX-UHFFFAOYSA-N
MW434.51 g/mol
LogP6.52
Rot. Bonds6

About 5-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]-2-(trifluoromethylsulfanylamino)benzonitrile

5-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]-2-(trifluoromethylsulfanylamino)benzonitrile (PubChem CID 134549745) has the molecular formula C20H17F3N4S2 and a molecular weight of 434.51 g/mol. Its IUPAC name is 5-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]-2-(trifluoromethylsulfanylamino)benzonitrile.

Molecular Properties

Compound Name5-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]-2-(trifluoromethylsulfanylamino)benzonitrile
PubChem CID134549745
Molecular FormulaC20H17F3N4S2
Molecular Weight434.51 g/mol
Exact Mass434.08
IUPAC Name5-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]-2-(trifluoromethylsulfanylamino)benzonitrile
SMILESCC(C)Cc1cc(-c2nc(-c3ccc(NSC(F)(F)F)c(C#N)c3)cs2)ccn1
InChIInChI=1S/C20H17F3N4S2/c1-12(2)7-16-9-14(5-6-25-16)19-26-18(11-28-19)13-3-4-17(15(8-13)10-24)27-29-20(21,22)23/h3-6,8-9,11-12,27H,7H2,1-2H3
InChIKeyOMDJRFGGEPQXLX-UHFFFAOYSA-N
XLogP6.52
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.51
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]-2-(trifluoromethylsulfanylamino)benzonitrile?
The IUPAC name of 5-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]-2-(trifluoromethylsulfanylamino)benzonitrile (CID 134549745) is 5-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]-2-(trifluoromethylsulfanylamino)benzonitrile.
What is the SMILES notation for 5-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]-2-(trifluoromethylsulfanylamino)benzonitrile?
The canonical SMILES for 5-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]-2-(trifluoromethylsulfanylamino)benzonitrile is CC(C)Cc1cc(-c2nc(-c3ccc(NSC(F)(F)F)c(C#N)c3)cs2)ccn1.
What is the InChIKey of 5-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]-2-(trifluoromethylsulfanylamino)benzonitrile?
The InChIKey is OMDJRFGGEPQXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4S2/c1-12(2)7-16-9-14(5-6-25-16)19-26-18(11-28-19)13-3-4-17(15(8-13)10-24)27-29-20(21,22)23/h3-6,8-9,11-12,27H,7H2,1-2H3.
What are the key properties of 5-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]-2-(trifluoromethylsulfanylamino)benzonitrile?
5-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]-2-(trifluoromethylsulfanylamino)benzonitrile has a molecular weight of 434.51 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]-2-(trifluoromethylsulfanylamino)benzonitrile is sourced from PubChem (CID 134549745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).