2-[[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methylsulfanyl]-N-phenylacetamide

C18H20N4O2S2 — CID 20961843

IUPAC2-[[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methylsulfanyl]-N-phenylacetamide
SMILESCC(C)Cc1nn2c(=O)cc(CSCC(=O)Nc3ccccc3)nc2s1
InChIInChI=1S/C18H20N4O2S2/c1-12(2)8-16-21-22-17(24)9-14(20-18(22)26-16)10-25-11-15(23)19-13-6-4-3-5-7-13/h3-7,9,12H,8,10-11H2,1-2H3,(H,19,23)
InChIKeyOTSJOHPIIPDGBV-UHFFFAOYSA-N
MW388.52 g/mol
LogP3.22
Rot. Bonds7

About 2-[[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methylsulfanyl]-N-phenylacetamide

2-[[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methylsulfanyl]-N-phenylacetamide (PubChem CID 20961843) has the molecular formula C18H20N4O2S2 and a molecular weight of 388.52 g/mol. Its IUPAC name is 2-[[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methylsulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methylsulfanyl]-N-phenylacetamide
PubChem CID20961843
Molecular FormulaC18H20N4O2S2
Molecular Weight388.52 g/mol
Exact Mass388.10
IUPAC Name2-[[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methylsulfanyl]-N-phenylacetamide
SMILESCC(C)Cc1nn2c(=O)cc(CSCC(=O)Nc3ccccc3)nc2s1
InChIInChI=1S/C18H20N4O2S2/c1-12(2)8-16-21-22-17(24)9-14(20-18(22)26-16)10-25-11-15(23)19-13-6-4-3-5-7-13/h3-7,9,12H,8,10-11H2,1-2H3,(H,19,23)
InChIKeyOTSJOHPIIPDGBV-UHFFFAOYSA-N
XLogP3.22
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-phenylsulfanylacetate
CID 20946398
7-hydroxy-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 135403913
N-(2,4-dimethylphenyl)-2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
CID 20961819
N-(4-anilinophenyl)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
CID 52561818
2-(4-chlorophenoxy)-N-[3-[[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methoxy]phenyl]acetamide
CID 20874287
4-chloro-N-[4-[[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methoxy]phenyl]benzamide
CID 46258390
N-[2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-3-methylbutanamide
CID 20939393
[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 3-[(3-fluorobenzoyl)amino]benzoate
CID 46343345
[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-[(4-methylbenzoyl)amino]benzoate
CID 46343348
N-(4-acetamidophenyl)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
CID 46635043
2-(2-methylpropyl)-7-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 20939025
[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-[(4-chlorobenzoyl)amino]acetate
CID 20946253

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methylsulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methylsulfanyl]-N-phenylacetamide (CID 20961843) is 2-[[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methylsulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methylsulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methylsulfanyl]-N-phenylacetamide is CC(C)Cc1nn2c(=O)cc(CSCC(=O)Nc3ccccc3)nc2s1.
What is the InChIKey of 2-[[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methylsulfanyl]-N-phenylacetamide?
The InChIKey is OTSJOHPIIPDGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S2/c1-12(2)8-16-21-22-17(24)9-14(20-18(22)26-16)10-25-11-15(23)19-13-6-4-3-5-7-13/h3-7,9,12H,8,10-11H2,1-2H3,(H,19,23).
What are the key properties of 2-[[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methylsulfanyl]-N-phenylacetamide?
2-[[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methylsulfanyl]-N-phenylacetamide has a molecular weight of 388.52 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methylsulfanyl]-N-phenylacetamide is sourced from PubChem (CID 20961843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).