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

C20H18N6O3S2 — CID 50802245

IUPAC1-(2-methoxyphenyl)-3-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
SMILESCOc1ccccc1NC(=O)Nc1nnc(SCc2cc(=O)n3cccc(C)c3n2)s1
InChIInChI=1S/C20H18N6O3S2/c1-12-6-5-9-26-16(27)10-13(21-17(12)26)11-30-20-25-24-19(31-20)23-18(28)22-14-7-3-4-8-15(14)29-2/h3-10H,11H2,1-2H3,(H2,22,23,24,28)
InChIKeyUOUHOXFDGOKEPE-UHFFFAOYSA-N
MW454.54 g/mol
LogP3.80
Rot. Bonds6

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

1-(2-methoxyphenyl)-3-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea (PubChem CID 50802245) has the molecular formula C20H18N6O3S2 and a molecular weight of 454.54 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-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-methoxyphenyl)-3-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
PubChem CID50802245
Molecular FormulaC20H18N6O3S2
Molecular Weight454.54 g/mol
Exact Mass454.09
IUPAC Name1-(2-methoxyphenyl)-3-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
SMILESCOc1ccccc1NC(=O)Nc1nnc(SCc2cc(=O)n3cccc(C)c3n2)s1
InChIInChI=1S/C20H18N6O3S2/c1-12-6-5-9-26-16(27)10-13(21-17(12)26)11-30-20-25-24-19(31-20)23-18(28)22-14-7-3-4-8-15(14)29-2/h3-10H,11H2,1-2H3,(H2,22,23,24,28)
InChIKeyUOUHOXFDGOKEPE-UHFFFAOYSA-N
XLogP3.80
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 53.80
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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Related Compounds

1-(2-Methoxyphenyl)-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 1965168
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CID 647958
2-Ethyl-N-(5-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-2-oxo-ethylsulfanyl}-[1,3,4]thiadiazol-2-yl)-butyramide
CID 652121
Cyclobutanecarboxylic acid (5-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-2-oxo-ethylsulfanyl}-[1,3,4]thiadiazol-2-yl)-amide
CID 655694
2-[[5-(2-Methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 2090625
7-[[5-(2-Methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2100312
7-[[5-(4-Methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2420449
4-[2-[[5-(2-Methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 2611413
1-[2-[[5-(2-Methoxyanilino)-1,3,4-thiadiazol-2-yl]thio]-1-oxoethyl]-2-pyrrolidinone
CID 2611539
N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 3220474
N-{5-[({9-Methyl-4-oxo-4H-pyrido[1,2-A]pyrimidin-2-YL}methyl)sulfanyl]-1,3,4-thiadiazol-2-YL}-2-phenoxyacetamide
CID 16030346
N-cyclopropyl-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 16277998

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-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-methoxyphenyl)-3-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea (CID 50802245) is 1-(2-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-3-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea is COc1ccccc1NC(=O)Nc1nnc(SCc2cc(=O)n3cccc(C)c3n2)s1.
What is the InChIKey of 1-(2-methoxyphenyl)-3-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is UOUHOXFDGOKEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O3S2/c1-12-6-5-9-26-16(27)10-13(21-17(12)26)11-30-20-25-24-19(31-20)23-18(28)22-14-7-3-4-8-15(14)29-2/h3-10H,11H2,1-2H3,(H2,22,23,24,28).
What are the key properties of 1-(2-methoxyphenyl)-3-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea?
1-(2-methoxyphenyl)-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 454.54 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-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 50802245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).