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

C21H20N6O2S2 — CID 50802181

IUPAC1-(2,5-dimethylphenyl)-3-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
SMILESCc1ccc(C)c(NC(=O)Nc2nnc(SCc3cc(=O)n4cccc(C)c4n3)s2)c1
InChIInChI=1S/C21H20N6O2S2/c1-12-6-7-13(2)16(9-12)23-19(29)24-20-25-26-21(31-20)30-11-15-10-17(28)27-8-4-5-14(3)18(27)22-15/h4-10H,11H2,1-3H3,(H2,23,24,25,29)
InChIKeyYEQXOBGWIMEEIY-UHFFFAOYSA-N
MW452.57 g/mol
LogP4.41
Rot. Bonds5

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

1-(2,5-dimethylphenyl)-3-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea (PubChem CID 50802181) has the molecular formula C21H20N6O2S2 and a molecular weight of 452.57 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
PubChem CID50802181
Molecular FormulaC21H20N6O2S2
Molecular Weight452.57 g/mol
Exact Mass452.11
IUPAC Name1-(2,5-dimethylphenyl)-3-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
SMILESCc1ccc(C)c(NC(=O)Nc2nnc(SCc3cc(=O)n4cccc(C)c4n3)s2)c1
InChIInChI=1S/C21H20N6O2S2/c1-12-6-7-13(2)16(9-12)23-19(29)24-20-25-26-21(31-20)30-11-15-10-17(28)27-8-4-5-14(3)18(27)22-15/h4-10H,11H2,1-3H3,(H2,23,24,25,29)
InChIKeyYEQXOBGWIMEEIY-UHFFFAOYSA-N
XLogP4.41
TPSA101.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 54.41
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

3-{5-[({7-Methyl-4-oxo-4H-pyrido[1,2-A]pyrimidin-2-YL}methyl)sulfanyl]-1,3,4-thiadiazol-2-YL}-1-[3-(trifluoromethyl)phenyl]urea
CID 50802201
N-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 3418404
7-[[[5-(2,4-Dimethylanilino)-1,3,4-thiadiazol-2-yl]thio]methyl]-5-thiazolo[3,2-a]pyrimidinone
CID 2083638
7-Methyl-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 2085823
2-[[5-(2-Fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 2087766
7-[[5-(2-Methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2419749
7-[[5-(4-Ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2581531
N-(2-((2-Ethylphenyl)amino)-2-oxoethyl)-N-methyl-2-((5-(m-tolylamino)-1,3,4-thiadiazol-2-yl)thio)acetamide
CID 15945270
3-{5-[({7-Chloro-4-oxo-4H-pyrido[1,2-A]pyrimidin-2-YL}methyl)sulfanyl]-1,3,4-thiadiazol-2-YL}-1-(4-fluorophenyl)urea
CID 50802118
3-{5-[({7-Chloro-4-oxo-4H-pyrido[1,2-A]pyrimidin-2-YL}methyl)sulfanyl]-1,3,4-thiadiazol-2-YL}-1-(3-fluoro-4-methylphenyl)urea
CID 50802187
1-(2-Chloro-4-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 50802197
1-(3-Chloro-4-methylphenyl)-3-{5-[({8-methyl-4-oxo-4H-pyrido[1,2-A]pyrimidin-2-YL}methyl)sulfanyl]-1,3,4-thiadiazol-2-YL}urea
CID 50802198

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-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-(2,5-dimethylphenyl)-3-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea (CID 50802181) is 1-(2,5-dimethylphenyl)-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-(2,5-dimethylphenyl)-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-(2,5-dimethylphenyl)-3-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea is Cc1ccc(C)c(NC(=O)Nc2nnc(SCc3cc(=O)n4cccc(C)c4n3)s2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is YEQXOBGWIMEEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2S2/c1-12-6-7-13(2)16(9-12)23-19(29)24-20-25-26-21(31-20)30-11-15-10-17(28)27-8-4-5-14(3)18(27)22-15/h4-10H,11H2,1-3H3,(H2,23,24,25,29).
What are the key properties of 1-(2,5-dimethylphenyl)-3-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea?
1-(2,5-dimethylphenyl)-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 452.57 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-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 50802181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).