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

C19H19N5O2S2 — CID 9309065

IUPAC2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(CSc3nnc(-c4ccc(C(C)(C)C)cc4)o3)sc2n1
InChIInChI=1S/C19H19N5O2S2/c1-11-9-15(25)24-17(20-11)28-14(23-24)10-27-18-22-21-16(26-18)12-5-7-13(8-6-12)19(2,3)4/h5-9H,10H2,1-4H3
InChIKeyIMLTYDYBJZDUSC-UHFFFAOYSA-N
MW413.53 g/mol
LogP4.10
Rot. Bonds4

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

2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 9309065) has the molecular formula C19H19N5O2S2 and a molecular weight of 413.53 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID9309065
Molecular FormulaC19H19N5O2S2
Molecular Weight413.53 g/mol
Exact Mass413.10
IUPAC Name2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(CSc3nnc(-c4ccc(C(C)(C)C)cc4)o3)sc2n1
InChIInChI=1S/C19H19N5O2S2/c1-11-9-15(25)24-17(20-11)28-14(23-24)10-27-18-22-21-16(26-18)12-5-7-13(8-6-12)19(2,3)4/h5-9H,10H2,1-4H3
InChIKeyIMLTYDYBJZDUSC-UHFFFAOYSA-N
XLogP4.10
TPSA86.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 78802214
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
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 42885922
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 8889371
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 7562672
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
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-diphenylacetamide
CID 3147952
1-(1-adamantyl)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7562680
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 2155802
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 7562644
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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 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) is 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1cc(=O)n2nc(CSc3nnc(-c4ccc(C(C)(C)C)cc4)o3)sc2n1.
What is the InChIKey of 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is IMLTYDYBJZDUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S2/c1-11-9-15(25)24-17(20-11)28-14(23-24)10-27-18-22-21-16(26-18)12-5-7-13(8-6-12)19(2,3)4/h5-9H,10H2,1-4H3.
What are the key properties of 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 413.53 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 9309065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).