1-[5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenyl)urea

C18H12ClFN6O2S2 — CID 50802118

IUPAC1-[5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)Nc1nnc(SCc2cc(=O)n3cc(Cl)ccc3n2)s1
InChIInChI=1S/C18H12ClFN6O2S2/c19-10-1-6-14-21-13(7-15(27)26(14)8-10)9-29-18-25-24-17(30-18)23-16(28)22-12-4-2-11(20)3-5-12/h1-8H,9H2,(H2,22,23,24,28)
InChIKeyUAGDGYMJCNVISV-UHFFFAOYSA-N
MW462.92 g/mol
LogP4.27
Rot. Bonds5

About 1-[5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenyl)urea

1-[5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenyl)urea (PubChem CID 50802118) has the molecular formula C18H12ClFN6O2S2 and a molecular weight of 462.92 g/mol. Its IUPAC name is 1-[5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenyl)urea
PubChem CID50802118
Molecular FormulaC18H12ClFN6O2S2
Molecular Weight462.92 g/mol
Exact Mass462.01
IUPAC Name1-[5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)Nc1nnc(SCc2cc(=O)n3cc(Cl)ccc3n2)s1
InChIInChI=1S/C18H12ClFN6O2S2/c19-10-1-6-14-21-13(7-15(27)26(14)8-10)9-29-18-25-24-17(30-18)23-16(28)22-12-4-2-11(20)3-5-12/h1-8H,9H2,(H2,22,23,24,28)
InChIKeyUAGDGYMJCNVISV-UHFFFAOYSA-N
XLogP4.27
TPSA101.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.92
LogP ≤ 54.27
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
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-Fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2419593
7-[(5-Anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2449132
1-(4-Fluorophenyl)-3-(5-{[2-oxo-2-(piperidin-1-YL)ethyl]sulfanyl}-1,3,4-thiadiazol-2-YL)urea
CID 7385221
1-(5-((2-Oxo-2-(piperidin-1-yl)ethyl)thio)-1,3,4-thiadiazol-2-yl)-3-phenylurea
CID 16032688
1-(2,5-Dimethylphenyl)-3-{5-[({9-methyl-4-oxo-4H-pyrido[1,2-A]pyrimidin-2-YL}methyl)sulfanyl]-1,3,4-thiadiazol-2-YL}urea
CID 50802181
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-(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
3-{5-[({8-Methyl-4-oxo-4H-pyrido[1,2-A]pyrimidin-2-YL}methyl)sulfanyl]-1,3,4-thiadiazol-2-YL}-1-[2-(trifluoromethyl)phenyl]urea
CID 50802247
1-(3-Fluoro-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 50802262

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenyl)urea (CID 50802118) is 1-[5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenyl)urea is O=C(Nc1ccc(F)cc1)Nc1nnc(SCc2cc(=O)n3cc(Cl)ccc3n2)s1.
What is the InChIKey of 1-[5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenyl)urea?
The InChIKey is UAGDGYMJCNVISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN6O2S2/c19-10-1-6-14-21-13(7-15(27)26(14)8-10)9-29-18-25-24-17(30-18)23-16(28)22-12-4-2-11(20)3-5-12/h1-8H,9H2,(H2,22,23,24,28).
What are the key properties of 1-[5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenyl)urea?
1-[5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenyl)urea has a molecular weight of 462.92 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 50802118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).