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

C19H13F3N6O2S2 — CID 50802373

IUPAC1-[5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1nnc(SCc2cc(=O)n3ccccc3n2)s1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C19H13F3N6O2S2/c20-19(21,22)12-5-1-2-6-13(12)24-16(30)25-17-26-27-18(32-17)31-10-11-9-15(29)28-8-4-3-7-14(28)23-11/h1-9H,10H2,(H2,24,25,26,30)
InChIKeyVJPBOMZYMNLTLO-UHFFFAOYSA-N
MW478.48 g/mol
LogP4.50
Rot. Bonds5

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

1-[5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 50802373) has the molecular formula C19H13F3N6O2S2 and a molecular weight of 478.48 g/mol. Its IUPAC name is 1-[5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID50802373
Molecular FormulaC19H13F3N6O2S2
Molecular Weight478.48 g/mol
Exact Mass478.05
IUPAC Name1-[5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1nnc(SCc2cc(=O)n3ccccc3n2)s1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C19H13F3N6O2S2/c20-19(21,22)12-5-1-2-6-13(12)24-16(30)25-17-26-27-18(32-17)31-10-11-9-15(29)28-8-4-3-7-14(28)23-11/h1-9H,10H2,(H2,24,25,26,30)
InChIKeyVJPBOMZYMNLTLO-UHFFFAOYSA-N
XLogP4.50
TPSA101.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 50802240
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 51210410
1-(2,5-dimethylphenyl)-3-[5-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
CID 56727352
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 51216778
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 51216821
1-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-3-phenylurea
CID 46331981
1-[5-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3-methylphenyl)urea
CID 50802409
N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 1462662
1-(3-fluoro-4-methylphenyl)-3-[5-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
CID 50802424
methyl 4-[[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoylamino]benzoate
CID 50802294
2-ethyl-N-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]butanamide
CID 46331830
2-methoxy-N-[5-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 50802218

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]urea (CID 50802373) is 1-[5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]urea is O=C(Nc1nnc(SCc2cc(=O)n3ccccc3n2)s1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-[5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is VJPBOMZYMNLTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N6O2S2/c20-19(21,22)12-5-1-2-6-13(12)24-16(30)25-17-26-27-18(32-17)31-10-11-9-15(29)28-8-4-3-7-14(28)23-11/h1-9H,10H2,(H2,24,25,26,30).
What are the key properties of 1-[5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 478.48 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 50802373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).