ethyl 4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoate

C12H16N4O3S — CID 60671987

IUPACethyl 4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoate
SMILESCCOC(=O)CCCNCc1cc(=O)n2ncsc2n1
InChIInChI=1S/C12H16N4O3S/c1-2-19-11(18)4-3-5-13-7-9-6-10(17)16-12(15-9)20-8-14-16/h6,8,13H,2-5,7H2,1H3
InChIKeyDHAGPFACBHTMPX-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.58
Rot. Bonds7

About ethyl 4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoate

ethyl 4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoate (PubChem CID 60671987) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is ethyl 4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoate
PubChem CID60671987
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Nameethyl 4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoate
SMILESCCOC(=O)CCCNCc1cc(=O)n2ncsc2n1
InChIInChI=1S/C12H16N4O3S/c1-2-19-11(18)4-3-5-13-7-9-6-10(17)16-12(15-9)20-8-14-16/h6,8,13H,2-5,7H2,1H3
InChIKeyDHAGPFACBHTMPX-UHFFFAOYSA-N
XLogP0.58
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.58
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 ethyl 4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoate?
The IUPAC name of ethyl 4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoate (CID 60671987) is ethyl 4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoate.
What is the SMILES notation for ethyl 4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoate?
The canonical SMILES for ethyl 4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoate is CCOC(=O)CCCNCc1cc(=O)n2ncsc2n1.
What is the InChIKey of ethyl 4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoate?
The InChIKey is DHAGPFACBHTMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S/c1-2-19-11(18)4-3-5-13-7-9-6-10(17)16-12(15-9)20-8-14-16/h6,8,13H,2-5,7H2,1H3.
What are the key properties of ethyl 4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoate?
ethyl 4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoate has a molecular weight of 296.35 g/mol, XLogP of 0.58, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoate is sourced from PubChem (CID 60671987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).