2-methyl-7-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C16H13N5O2S2 — CID 46482475

IUPAC2-methyl-7-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1ccc(-c2nnc(SCc3cc(=O)n4nc(C)sc4n3)o2)cc1
InChIInChI=1S/C16H13N5O2S2/c1-9-3-5-11(6-4-9)14-18-19-16(23-14)24-8-12-7-13(22)21-15(17-12)25-10(2)20-21/h3-7H,8H2,1-2H3
InChIKeyJQRDIWFISNBDDJ-UHFFFAOYSA-N
MW371.45 g/mol
LogP3.11
Rot. Bonds4

About 2-methyl-7-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-methyl-7-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 46482475) has the molecular formula C16H13N5O2S2 and a molecular weight of 371.45 g/mol. Its IUPAC name is 2-methyl-7-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-methyl-7-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID46482475
Molecular FormulaC16H13N5O2S2
Molecular Weight371.45 g/mol
Exact Mass371.05
IUPAC Name2-methyl-7-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1ccc(-c2nnc(SCc3cc(=O)n4nc(C)sc4n3)o2)cc1
InChIInChI=1S/C16H13N5O2S2/c1-9-3-5-11(6-4-9)14-18-19-16(23-14)24-8-12-7-13(22)21-15(17-12)25-10(2)20-21/h3-7H,8H2,1-2H3
InChIKeyJQRDIWFISNBDDJ-UHFFFAOYSA-N
XLogP3.11
TPSA86.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-methyl-7-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46264578
7-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 7556695
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 9309065
7-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 23613657
7-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 55737501
7-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46258287
2-methyl-7-[[5-(4-methylphenyl)tetrazol-2-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46486436
2-methyl-7-[[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 47046516
7-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 20873999
7-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 42886482
2-methyl-7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 135515063
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 7458078

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-methyl-7-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 46482475) is 2-methyl-7-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-methyl-7-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-methyl-7-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1ccc(-c2nnc(SCc3cc(=O)n4nc(C)sc4n3)o2)cc1.
What is the InChIKey of 2-methyl-7-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is JQRDIWFISNBDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O2S2/c1-9-3-5-11(6-4-9)14-18-19-16(23-14)24-8-12-7-13(22)21-15(17-12)25-10(2)20-21/h3-7H,8H2,1-2H3.
What are the key properties of 2-methyl-7-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-methyl-7-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 371.45 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 46482475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).