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

C18H20N4O3S2 — CID 20961974

IUPAC2-[[2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methylsulfanyl]-N-phenylacetamide
SMILESCCOCCc1nn2c(=O)cc(CSCC(=O)Nc3ccccc3)nc2s1
InChIInChI=1S/C18H20N4O3S2/c1-2-25-9-8-16-21-22-17(24)10-14(20-18(22)27-16)11-26-12-15(23)19-13-6-4-3-5-7-13/h3-7,10H,2,8-9,11-12H2,1H3,(H,19,23)
InChIKeyHNTFLKWLOSIXHD-UHFFFAOYSA-N
MW404.52 g/mol
LogP2.60
Rot. Bonds9

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

2-[[2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methylsulfanyl]-N-phenylacetamide (PubChem CID 20961974) has the molecular formula C18H20N4O3S2 and a molecular weight of 404.52 g/mol. Its IUPAC name is 2-[[2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methylsulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methylsulfanyl]-N-phenylacetamide
PubChem CID20961974
Molecular FormulaC18H20N4O3S2
Molecular Weight404.52 g/mol
Exact Mass404.10
IUPAC Name2-[[2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methylsulfanyl]-N-phenylacetamide
SMILESCCOCCc1nn2c(=O)cc(CSCC(=O)Nc3ccccc3)nc2s1
InChIInChI=1S/C18H20N4O3S2/c1-2-25-9-8-16-21-22-17(24)10-14(20-18(22)27-16)11-26-12-15(23)19-13-6-4-3-5-7-13/h3-7,10H,2,8-9,11-12H2,1H3,(H,19,23)
InChIKeyHNTFLKWLOSIXHD-UHFFFAOYSA-N
XLogP2.60
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methylsulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methylsulfanyl]-N-phenylacetamide (CID 20961974) is 2-[[2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methylsulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methylsulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methylsulfanyl]-N-phenylacetamide is CCOCCc1nn2c(=O)cc(CSCC(=O)Nc3ccccc3)nc2s1.
What is the InChIKey of 2-[[2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methylsulfanyl]-N-phenylacetamide?
The InChIKey is HNTFLKWLOSIXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S2/c1-2-25-9-8-16-21-22-17(24)10-14(20-18(22)27-16)11-26-12-15(23)19-13-6-4-3-5-7-13/h3-7,10H,2,8-9,11-12H2,1H3,(H,19,23).
What are the key properties of 2-[[2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methylsulfanyl]-N-phenylacetamide?
2-[[2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methylsulfanyl]-N-phenylacetamide has a molecular weight of 404.52 g/mol, XLogP of 2.60, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methylsulfanyl]-N-phenylacetamide is sourced from PubChem (CID 20961974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).