2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one

C18H14FN5OS2 — CID 2087766

IUPAC2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(CSc3nnc(Nc4ccccc4F)s3)cc(=O)n2c1
InChIInChI=1S/C18H14FN5OS2/c1-11-6-7-15-20-12(8-16(25)24(15)9-11)10-26-18-23-22-17(27-18)21-14-5-3-2-4-13(14)19/h2-9H,10H2,1H3,(H,21,22)
InChIKeyAFZCDNCYOPGSGX-UHFFFAOYSA-N
MW399.48 g/mol
LogP4.03
Rot. Bonds5

About 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one

2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 2087766) has the molecular formula C18H14FN5OS2 and a molecular weight of 399.48 g/mol. Its IUPAC name is 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID2087766
Molecular FormulaC18H14FN5OS2
Molecular Weight399.48 g/mol
Exact Mass399.06
IUPAC Name2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(CSc3nnc(Nc4ccccc4F)s3)cc(=O)n2c1
InChIInChI=1S/C18H14FN5OS2/c1-11-6-7-15-20-12(8-16(25)24(15)9-11)10-26-18-23-22-17(27-18)21-14-5-3-2-4-13(14)19/h2-9H,10H2,1H3,(H,21,22)
InChIKeyAFZCDNCYOPGSGX-UHFFFAOYSA-N
XLogP4.03
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one with MolForge

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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
N,N-diethyl-4-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanamide
CID 2400614
7-[[5-(2-Fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2419593
7-[[5-(2-Methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2419749
7-[(5-Anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2449132
N-(4-fluorophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2501872
7-[[5-(4-Ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2581531
1-(4-Fluorophenyl)-3-(5-{[2-oxo-2-(piperidin-1-YL)ethyl]sulfanyl}-1,3,4-thiadiazol-2-YL)urea
CID 7385221
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one (CID 2087766) is 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one is Cc1ccc2nc(CSc3nnc(Nc4ccccc4F)s3)cc(=O)n2c1.
What is the InChIKey of 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is AFZCDNCYOPGSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5OS2/c1-11-6-7-15-20-12(8-16(25)24(15)9-11)10-26-18-23-22-17(27-18)21-14-5-3-2-4-13(14)19/h2-9H,10H2,1H3,(H,21,22).
What are the key properties of 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 399.48 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 2087766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).