4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide

C15H10ClF3N6OS2 — CID 86651217

IUPAC4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(NCC(F)(F)F)c1ccc(Sc2nc(Cl)cc(Nc3ncns3)n2)cc1
InChIInChI=1S/C15H10ClF3N6OS2/c16-10-5-11(24-13-21-7-22-28-13)25-14(23-10)27-9-3-1-8(2-4-9)12(26)20-6-15(17,18)19/h1-5,7H,6H2,(H,20,26)(H,21,22,23,24,25)
InChIKeyWPPSXFUZEXBLEW-UHFFFAOYSA-N
MW446.87 g/mol
LogP4.17
Rot. Bonds6

About 4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide

4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 86651217) has the molecular formula C15H10ClF3N6OS2 and a molecular weight of 446.87 g/mol. Its IUPAC name is 4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID86651217
Molecular FormulaC15H10ClF3N6OS2
Molecular Weight446.87 g/mol
Exact Mass446.00
IUPAC Name4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(NCC(F)(F)F)c1ccc(Sc2nc(Cl)cc(Nc3ncns3)n2)cc1
InChIInChI=1S/C15H10ClF3N6OS2/c16-10-5-11(24-13-21-7-22-28-13)25-14(23-10)27-9-3-1-8(2-4-9)12(26)20-6-15(17,18)19/h1-5,7H,6H2,(H,20,26)(H,21,22,23,24,25)
InChIKeyWPPSXFUZEXBLEW-UHFFFAOYSA-N
XLogP4.17
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.87
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide (CID 86651217) is 4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide is O=C(NCC(F)(F)F)c1ccc(Sc2nc(Cl)cc(Nc3ncns3)n2)cc1.
What is the InChIKey of 4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is WPPSXFUZEXBLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3N6OS2/c16-10-5-11(24-13-21-7-22-28-13)25-14(23-10)27-9-3-1-8(2-4-9)12(26)20-6-15(17,18)19/h1-5,7H,6H2,(H,20,26)(H,21,22,23,24,25).
What are the key properties of 4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide?
4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 446.87 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 86651217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).