N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]-2,3,6-trifluorobenzamide

C17H11F3N6OS2 — CID 118009653

IUPACN-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]-2,3,6-trifluorobenzamide
SMILESCCc1nn(-c2nccs2)cc1-c1nnc(NC(=O)c2c(F)ccc(F)c2F)s1
InChIInChI=1S/C17H11F3N6OS2/c1-2-11-8(7-26(25-11)17-21-5-6-28-17)15-23-24-16(29-15)22-14(27)12-9(18)3-4-10(19)13(12)20/h3-7H,2H2,1H3,(H,22,24,27)
InChIKeyJNYXPGDBQWDMNU-UHFFFAOYSA-N
MW436.44 g/mol
LogP4.08
Rot. Bonds5

About N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]-2,3,6-trifluorobenzamide

N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]-2,3,6-trifluorobenzamide (PubChem CID 118009653) has the molecular formula C17H11F3N6OS2 and a molecular weight of 436.44 g/mol. Its IUPAC name is N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]-2,3,6-trifluorobenzamide.

Molecular Properties

Compound NameN-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]-2,3,6-trifluorobenzamide
PubChem CID118009653
Molecular FormulaC17H11F3N6OS2
Molecular Weight436.44 g/mol
Exact Mass436.04
IUPAC NameN-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]-2,3,6-trifluorobenzamide
SMILESCCc1nn(-c2nccs2)cc1-c1nnc(NC(=O)c2c(F)ccc(F)c2F)s1
InChIInChI=1S/C17H11F3N6OS2/c1-2-11-8(7-26(25-11)17-21-5-6-28-17)15-23-24-16(29-15)22-14(27)12-9(18)3-4-10(19)13(12)20/h3-7H,2H2,1H3,(H,22,24,27)
InChIKeyJNYXPGDBQWDMNU-UHFFFAOYSA-N
XLogP4.08
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]-2,3,6-trifluorobenzamide?
The IUPAC name of N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]-2,3,6-trifluorobenzamide (CID 118009653) is N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]-2,3,6-trifluorobenzamide.
What is the SMILES notation for N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]-2,3,6-trifluorobenzamide?
The canonical SMILES for N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]-2,3,6-trifluorobenzamide is CCc1nn(-c2nccs2)cc1-c1nnc(NC(=O)c2c(F)ccc(F)c2F)s1.
What is the InChIKey of N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]-2,3,6-trifluorobenzamide?
The InChIKey is JNYXPGDBQWDMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N6OS2/c1-2-11-8(7-26(25-11)17-21-5-6-28-17)15-23-24-16(29-15)22-14(27)12-9(18)3-4-10(19)13(12)20/h3-7H,2H2,1H3,(H,22,24,27).
What are the key properties of N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]-2,3,6-trifluorobenzamide?
N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]-2,3,6-trifluorobenzamide has a molecular weight of 436.44 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]-2,3,6-trifluorobenzamide is sourced from PubChem (CID 118009653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).