1-[5-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea

C20H15F3N6O2S2 — CID 50802277

About 1-[5-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-[5-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 50802277) has the molecular formula C20H15F3N6O2S2 and a molecular weight of 492.51 g/mol. Its IUPAC name is 1-[5-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[5-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 50802277
• Molecular Formula: C20H15F3N6O2S2
• Molecular Weight: 492.51 g/mol
• Exact Mass: 492.07
• IUPAC Name: 1-[5-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: Cc1ccn2c(=O)cc(CSc3nnc(NC(=O)Nc4cccc(C(F)(F)F)c4)s3)nc2c1
• InChI: InChI=1S/C20H15F3N6O2S2/c1-11-5-6-29-15(7-11)24-14(9-16(29)30)10-32-19-28-27-18(33-19)26-17(31)25-13-4-2-3-12(8-13)20(21,22)23/h2-9H,10H2,1H3,(H2,25,26,27,31)
• InChIKey: KAJGNCNYCJWWPK-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 101.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.51
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[5-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 50802277) is 1-[5-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[5-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[5-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea is Cc1ccn2c(=O)cc(CSc3nnc(NC(=O)Nc4cccc(C(F)(F)F)c4)s3)nc2c1.

What is the InChIKey of 1-[5-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is KAJGNCNYCJWWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N6O2S2/c1-11-5-6-29-15(7-11)24-14(9-16(29)30)10-32-19-28-27-18(33-19)26-17(31)25-13-4-2-3-12(8-13)20(21,22)23/h2-9H,10H2,1H3,(H2,25,26,27,31).

What are the key properties of 1-[5-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?

1-[5-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 492.51 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 50802277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).