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

C19H11F3N6OS — CID 11604338

IUPAC4-(pyrimidin-4-ylamino)-N-[3-(3,4,5-trifluorophenyl)-1,2,4-thiadiazol-5-yl]benzamide
SMILESO=C(Nc1nc(-c2cc(F)c(F)c(F)c2)ns1)c1ccc(Nc2ccncn2)cc1
InChIInChI=1S/C19H11F3N6OS/c20-13-7-11(8-14(21)16(13)22)17-26-19(30-28-17)27-18(29)10-1-3-12(4-2-10)25-15-5-6-23-9-24-15/h1-9H,(H,23,24,25)(H,26,27,28,29)
InChIKeyRYYKQSRDVFDOJE-UHFFFAOYSA-N
MW428.40 g/mol
LogP4.41
Rot. Bonds5

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

4-(pyrimidin-4-ylamino)-N-[3-(3,4,5-trifluorophenyl)-1,2,4-thiadiazol-5-yl]benzamide (PubChem CID 11604338) has the molecular formula C19H11F3N6OS and a molecular weight of 428.40 g/mol. Its IUPAC name is 4-(pyrimidin-4-ylamino)-N-[3-(3,4,5-trifluorophenyl)-1,2,4-thiadiazol-5-yl]benzamide.

Molecular Properties

Compound Name4-(pyrimidin-4-ylamino)-N-[3-(3,4,5-trifluorophenyl)-1,2,4-thiadiazol-5-yl]benzamide
PubChem CID11604338
Molecular FormulaC19H11F3N6OS
Molecular Weight428.40 g/mol
Exact Mass428.07
IUPAC Name4-(pyrimidin-4-ylamino)-N-[3-(3,4,5-trifluorophenyl)-1,2,4-thiadiazol-5-yl]benzamide
SMILESO=C(Nc1nc(-c2cc(F)c(F)c(F)c2)ns1)c1ccc(Nc2ccncn2)cc1
InChIInChI=1S/C19H11F3N6OS/c20-13-7-11(8-14(21)16(13)22)17-26-19(30-28-17)27-18(29)10-1-3-12(4-2-10)25-15-5-6-23-9-24-15/h1-9H,(H,23,24,25)(H,26,27,28,29)
InChIKeyRYYKQSRDVFDOJE-UHFFFAOYSA-N
XLogP4.41
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(pyrimidin-4-ylamino)-N-[3-(3,4,5-trifluorophenyl)-1,2,4-thiadiazol-5-yl]benzamide?
The IUPAC name of 4-(pyrimidin-4-ylamino)-N-[3-(3,4,5-trifluorophenyl)-1,2,4-thiadiazol-5-yl]benzamide (CID 11604338) is 4-(pyrimidin-4-ylamino)-N-[3-(3,4,5-trifluorophenyl)-1,2,4-thiadiazol-5-yl]benzamide.
What is the SMILES notation for 4-(pyrimidin-4-ylamino)-N-[3-(3,4,5-trifluorophenyl)-1,2,4-thiadiazol-5-yl]benzamide?
The canonical SMILES for 4-(pyrimidin-4-ylamino)-N-[3-(3,4,5-trifluorophenyl)-1,2,4-thiadiazol-5-yl]benzamide is O=C(Nc1nc(-c2cc(F)c(F)c(F)c2)ns1)c1ccc(Nc2ccncn2)cc1.
What is the InChIKey of 4-(pyrimidin-4-ylamino)-N-[3-(3,4,5-trifluorophenyl)-1,2,4-thiadiazol-5-yl]benzamide?
The InChIKey is RYYKQSRDVFDOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F3N6OS/c20-13-7-11(8-14(21)16(13)22)17-26-19(30-28-17)27-18(29)10-1-3-12(4-2-10)25-15-5-6-23-9-24-15/h1-9H,(H,23,24,25)(H,26,27,28,29).
What are the key properties of 4-(pyrimidin-4-ylamino)-N-[3-(3,4,5-trifluorophenyl)-1,2,4-thiadiazol-5-yl]benzamide?
4-(pyrimidin-4-ylamino)-N-[3-(3,4,5-trifluorophenyl)-1,2,4-thiadiazol-5-yl]benzamide has a molecular weight of 428.40 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyrimidin-4-ylamino)-N-[3-(3,4,5-trifluorophenyl)-1,2,4-thiadiazol-5-yl]benzamide is sourced from PubChem (CID 11604338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).