4-(pyrimidin-4-ylamino)-N-[3-[3-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]benzamide

C20H13F3N6O2S — CID 11583400

IUPAC4-(pyrimidin-4-ylamino)-N-[3-[3-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]benzamide
SMILESO=C(Nc1nc(-c2cccc(OC(F)(F)F)c2)ns1)c1ccc(Nc2ccncn2)cc1
InChIInChI=1S/C20H13F3N6O2S/c21-20(22,23)31-15-3-1-2-13(10-15)17-27-19(32-29-17)28-18(30)12-4-6-14(7-5-12)26-16-8-9-24-11-25-16/h1-11H,(H,24,25,26)(H,27,28,29,30)
InChIKeyQETJBSDRXDEQFJ-UHFFFAOYSA-N
MW458.43 g/mol
LogP4.89
Rot. Bonds6

About 4-(pyrimidin-4-ylamino)-N-[3-[3-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]benzamide

4-(pyrimidin-4-ylamino)-N-[3-[3-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]benzamide (PubChem CID 11583400) has the molecular formula C20H13F3N6O2S and a molecular weight of 458.43 g/mol. Its IUPAC name is 4-(pyrimidin-4-ylamino)-N-[3-[3-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]benzamide.

Molecular Properties

Compound Name4-(pyrimidin-4-ylamino)-N-[3-[3-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]benzamide
PubChem CID11583400
Molecular FormulaC20H13F3N6O2S
Molecular Weight458.43 g/mol
Exact Mass458.08
IUPAC Name4-(pyrimidin-4-ylamino)-N-[3-[3-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]benzamide
SMILESO=C(Nc1nc(-c2cccc(OC(F)(F)F)c2)ns1)c1ccc(Nc2ccncn2)cc1
InChIInChI=1S/C20H13F3N6O2S/c21-20(22,23)31-15-3-1-2-13(10-15)17-27-19(32-29-17)28-18(30)12-4-6-14(7-5-12)26-16-8-9-24-11-25-16/h1-11H,(H,24,25,26)(H,27,28,29,30)
InChIKeyQETJBSDRXDEQFJ-UHFFFAOYSA-N
XLogP4.89
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.43
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(pyrimidin-4-ylamino)-N-[3-[3-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]benzamide?
The IUPAC name of 4-(pyrimidin-4-ylamino)-N-[3-[3-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]benzamide (CID 11583400) is 4-(pyrimidin-4-ylamino)-N-[3-[3-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]benzamide.
What is the SMILES notation for 4-(pyrimidin-4-ylamino)-N-[3-[3-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]benzamide?
The canonical SMILES for 4-(pyrimidin-4-ylamino)-N-[3-[3-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]benzamide is O=C(Nc1nc(-c2cccc(OC(F)(F)F)c2)ns1)c1ccc(Nc2ccncn2)cc1.
What is the InChIKey of 4-(pyrimidin-4-ylamino)-N-[3-[3-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]benzamide?
The InChIKey is QETJBSDRXDEQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N6O2S/c21-20(22,23)31-15-3-1-2-13(10-15)17-27-19(32-29-17)28-18(30)12-4-6-14(7-5-12)26-16-8-9-24-11-25-16/h1-11H,(H,24,25,26)(H,27,28,29,30).
What are the key properties of 4-(pyrimidin-4-ylamino)-N-[3-[3-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]benzamide?
4-(pyrimidin-4-ylamino)-N-[3-[3-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]benzamide has a molecular weight of 458.43 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyrimidin-4-ylamino)-N-[3-[3-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]benzamide is sourced from PubChem (CID 11583400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).