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

C10H12N4O3S — CID 43473839

IUPAC4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid
SMILESO=C(O)CCCNCc1cc(=O)n2ncsc2n1
InChIInChI=1S/C10H12N4O3S/c15-8-4-7(5-11-3-1-2-9(16)17)13-10-14(8)12-6-18-10/h4,6,11H,1-3,5H2,(H,16,17)
InChIKeyVDEQDBMVVMQFEG-UHFFFAOYSA-N
MW268.30 g/mol
LogP0.11
Rot. Bonds6

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

4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid (PubChem CID 43473839) has the molecular formula C10H12N4O3S and a molecular weight of 268.30 g/mol. Its IUPAC name is 4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid
PubChem CID43473839
Molecular FormulaC10H12N4O3S
Molecular Weight268.30 g/mol
Exact Mass268.06
IUPAC Name4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid
SMILESO=C(O)CCCNCc1cc(=O)n2ncsc2n1
InChIInChI=1S/C10H12N4O3S/c15-8-4-7(5-11-3-1-2-9(16)17)13-10-14(8)12-6-18-10/h4,6,11H,1-3,5H2,(H,16,17)
InChIKeyVDEQDBMVVMQFEG-UHFFFAOYSA-N
XLogP0.11
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-Oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid
CID 43466265
2-[(5-Oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid
CID 43466799
3-Methyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid
CID 43468743
4-[(7-Methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]butanoic acid
CID 43473461
4-[(5-Oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid
CID 43473529
4-[(3-Methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid
CID 43473586
4-[(2-Ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid
CID 43473648
2-[(5-Oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]pentanoic acid
CID 43631569
4-[Methyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]butanoic acid
CID 55005831
Ethyl 4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoate
CID 60671987
4-[(5-Oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]butanoic acid
CID 60834910
Methyl 4-[methyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]butanoate
CID 62012700

Frequently Asked Questions

What is the IUPAC name of 4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid?
The IUPAC name of 4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid (CID 43473839) is 4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid.
What is the SMILES notation for 4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid?
The canonical SMILES for 4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid is O=C(O)CCCNCc1cc(=O)n2ncsc2n1.
What is the InChIKey of 4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid?
The InChIKey is VDEQDBMVVMQFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O3S/c15-8-4-7(5-11-3-1-2-9(16)17)13-10-14(8)12-6-18-10/h4,6,11H,1-3,5H2,(H,16,17).
What are the key properties of 4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid?
4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid has a molecular weight of 268.30 g/mol, XLogP of 0.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid is sourced from PubChem (CID 43473839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).