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

C21H20N6O4S2 — CID 50802228

IUPAC1-(2,5-dimethoxyphenyl)-3-[5-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
SMILESCOc1ccc(OC)c(NC(=O)Nc2nnc(SCc3cc(=O)n4ccc(C)cc4n3)s2)c1
InChIInChI=1S/C21H20N6O4S2/c1-12-6-7-27-17(8-12)22-13(9-18(27)28)11-32-21-26-25-20(33-21)24-19(29)23-15-10-14(30-2)4-5-16(15)31-3/h4-10H,11H2,1-3H3,(H2,23,24,25,29)
InChIKeyWLCVEDXULNCENI-UHFFFAOYSA-N
MW484.56 g/mol
LogP3.81
Rot. Bonds7

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

1-(2,5-dimethoxyphenyl)-3-[5-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea (PubChem CID 50802228) has the molecular formula C21H20N6O4S2 and a molecular weight of 484.56 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-3-[5-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-3-[5-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
PubChem CID50802228
Molecular FormulaC21H20N6O4S2
Molecular Weight484.56 g/mol
Exact Mass484.10
IUPAC Name1-(2,5-dimethoxyphenyl)-3-[5-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
SMILESCOc1ccc(OC)c(NC(=O)Nc2nnc(SCc3cc(=O)n4ccc(C)cc4n3)s2)c1
InChIInChI=1S/C21H20N6O4S2/c1-12-6-7-27-17(8-12)22-13(9-18(27)28)11-32-21-26-25-20(33-21)24-19(29)23-15-10-14(30-2)4-5-16(15)31-3/h4-10H,11H2,1-3H3,(H2,23,24,25,29)
InChIKeyWLCVEDXULNCENI-UHFFFAOYSA-N
XLogP3.81
TPSA119.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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
1-(2,5-Dimethoxyphenyl)-3-{5-[({9-methyl-4-oxo-4H-pyrido[1,2-A]pyrimidin-2-YL}methyl)sulfanyl]-1,3,4-thiadiazol-2-YL}urea
CID 50802215
1-(2-Methoxyphenyl)-3-{5-[({9-methyl-4-oxo-4H-pyrido[1,2-A]pyrimidin-2-YL}methyl)sulfanyl]-1,3,4-thiadiazol-2-YL}urea
CID 50802245
1-(2-Methoxyphenyl)-3-{5-[({8-methyl-4-oxo-4H-pyrido[1,2-A]pyrimidin-2-YL}methyl)sulfanyl]-1,3,4-thiadiazol-2-YL}urea
CID 50802246
1-(2-Ethoxyphenyl)-3-{5-[({9-methyl-4-oxo-4H-pyrido[1,2-A]pyrimidin-2-YL}methyl)sulfanyl]-1,3,4-thiadiazol-2-YL}urea
CID 50802259
1-(3-Methoxyphenyl)-3-{5-[({9-methyl-4-oxo-4H-pyrido[1,2-A]pyrimidin-2-YL}methyl)sulfanyl]-1,3,4-thiadiazol-2-YL}urea
CID 50802295
1-(2-Methoxy-5-methylphenyl)-3-{5-[({9-methyl-4-oxo-4H-pyrido[1,2-A]pyrimidin-2-YL}methyl)sulfanyl]-1,3,4-thiadiazol-2-YL}urea
CID 50802310
1-(2,5-Dimethoxyphenyl)-3-{5-[({7-methyl-4-oxo-4H-pyrido[1,2-A]pyrimidin-2-YL}methyl)sulfanyl]-1,3,4-thiadiazol-2-YL}urea
CID 50802364
2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide
CID 2559248
2-[[5-(3-Methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 2559488
1-(2,6-Dimethylmorpholin-4-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 2998079

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-3-[5-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-3-[5-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea (CID 50802228) is 1-(2,5-dimethoxyphenyl)-3-[5-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-3-[5-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-3-[5-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea is COc1ccc(OC)c(NC(=O)Nc2nnc(SCc3cc(=O)n4ccc(C)cc4n3)s2)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-3-[5-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is WLCVEDXULNCENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O4S2/c1-12-6-7-27-17(8-12)22-13(9-18(27)28)11-32-21-26-25-20(33-21)24-19(29)23-15-10-14(30-2)4-5-16(15)31-3/h4-10H,11H2,1-3H3,(H2,23,24,25,29).
What are the key properties of 1-(2,5-dimethoxyphenyl)-3-[5-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea?
1-(2,5-dimethoxyphenyl)-3-[5-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 484.56 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-3-[5-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 50802228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).