1-(2-ethoxyphenyl)-3-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea

C21H20N6O3S2 — CID 50802259

IUPAC1-(2-ethoxyphenyl)-3-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
SMILESCCOc1ccccc1NC(=O)Nc1nnc(SCc2cc(=O)n3cccc(C)c3n2)s1
InChIInChI=1S/C21H20N6O3S2/c1-3-30-16-9-5-4-8-15(16)23-19(29)24-20-25-26-21(32-20)31-12-14-11-17(28)27-10-6-7-13(2)18(27)22-14/h4-11H,3,12H2,1-2H3,(H2,23,24,25,29)
InChIKeyNPVIZNDIVDZUQT-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.19
Rot. Bonds7

About 1-(2-ethoxyphenyl)-3-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea

1-(2-ethoxyphenyl)-3-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea (PubChem CID 50802259) has the molecular formula C21H20N6O3S2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-3-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-3-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
PubChem CID50802259
Molecular FormulaC21H20N6O3S2
Molecular Weight468.56 g/mol
Exact Mass468.10
IUPAC Name1-(2-ethoxyphenyl)-3-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
SMILESCCOc1ccccc1NC(=O)Nc1nnc(SCc2cc(=O)n3cccc(C)c3n2)s1
InChIInChI=1S/C21H20N6O3S2/c1-3-30-16-9-5-4-8-15(16)23-19(29)24-20-25-26-21(32-20)31-12-14-11-17(28)27-10-6-7-13(2)18(27)22-14/h4-11H,3,12H2,1-2H3,(H2,23,24,25,29)
InChIKeyNPVIZNDIVDZUQT-UHFFFAOYSA-N
XLogP4.19
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-3-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(2-ethoxyphenyl)-3-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea (CID 50802259) is 1-(2-ethoxyphenyl)-3-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(2-ethoxyphenyl)-3-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(2-ethoxyphenyl)-3-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea is CCOc1ccccc1NC(=O)Nc1nnc(SCc2cc(=O)n3cccc(C)c3n2)s1.
What is the InChIKey of 1-(2-ethoxyphenyl)-3-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is NPVIZNDIVDZUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3S2/c1-3-30-16-9-5-4-8-15(16)23-19(29)24-20-25-26-21(32-20)31-12-14-11-17(28)27-10-6-7-13(2)18(27)22-14/h4-11H,3,12H2,1-2H3,(H2,23,24,25,29).
What are the key properties of 1-(2-ethoxyphenyl)-3-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea?
1-(2-ethoxyphenyl)-3-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 468.56 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-3-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 50802259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).