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

C21H20N6O3S2 — CID 50802310

IUPAC1-(2-methoxy-5-methylphenyl)-3-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
SMILESCOc1ccc(C)cc1NC(=O)Nc1nnc(SCc2cc(=O)n3cccc(C)c3n2)s1
InChIInChI=1S/C21H20N6O3S2/c1-12-6-7-16(30-3)15(9-12)23-19(29)24-20-25-26-21(32-20)31-11-14-10-17(28)27-8-4-5-13(2)18(27)22-14/h4-10H,11H2,1-3H3,(H2,23,24,25,29)
InChIKeyLAJAAZMLLWPYKV-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.11
Rot. Bonds6

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

1-(2-methoxy-5-methylphenyl)-3-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea (PubChem CID 50802310) has the molecular formula C21H20N6O3S2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 1-(2-methoxy-5-methylphenyl)-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-methoxy-5-methylphenyl)-3-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
PubChem CID50802310
Molecular FormulaC21H20N6O3S2
Molecular Weight468.56 g/mol
Exact Mass468.10
IUPAC Name1-(2-methoxy-5-methylphenyl)-3-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
SMILESCOc1ccc(C)cc1NC(=O)Nc1nnc(SCc2cc(=O)n3cccc(C)c3n2)s1
InChIInChI=1S/C21H20N6O3S2/c1-12-6-7-16(30-3)15(9-12)23-19(29)24-20-25-26-21(32-20)31-11-14-10-17(28)27-8-4-5-13(2)18(27)22-14/h4-10H,11H2,1-3H3,(H2,23,24,25,29)
InChIKeyLAJAAZMLLWPYKV-UHFFFAOYSA-N
XLogP4.11
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.11
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-methoxy-5-methylphenyl)-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-methoxy-5-methylphenyl)-3-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea (CID 50802310) is 1-(2-methoxy-5-methylphenyl)-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-methoxy-5-methylphenyl)-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-methoxy-5-methylphenyl)-3-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea is COc1ccc(C)cc1NC(=O)Nc1nnc(SCc2cc(=O)n3cccc(C)c3n2)s1.
What is the InChIKey of 1-(2-methoxy-5-methylphenyl)-3-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is LAJAAZMLLWPYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3S2/c1-12-6-7-16(30-3)15(9-12)23-19(29)24-20-25-26-21(32-20)31-11-14-10-17(28)27-8-4-5-13(2)18(27)22-14/h4-10H,11H2,1-3H3,(H2,23,24,25,29).
What are the key properties of 1-(2-methoxy-5-methylphenyl)-3-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea?
1-(2-methoxy-5-methylphenyl)-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 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-methylphenyl)-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 50802310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).