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

C13H18N4O3S — CID 43631888

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

2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]pentanoic acid (PubChem CID 43631888) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]pentanoic acid.

Molecular Properties

• Compound Name: 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]pentanoic acid
• PubChem CID: 43631888
• Molecular Formula: C13H18N4O3S
• Molecular Weight: 310.38 g/mol
• Exact Mass: 310.11
• IUPAC Name: 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]pentanoic acid
• SMILES: CCCC(NCc1cc(=O)n2nc(CC)sc2n1)C(=O)O
• InChI: InChI=1S/C13H18N4O3S/c1-3-5-9(12(19)20)14-7-8-6-11(18)17-13(15-8)21-10(4-2)16-17/h6,9,14H,3-5,7H2,1-2H3,(H,19,20)
• InChIKey: OBJZCUYWNNCRJN-UHFFFAOYSA-N
• XLogP: 1.06
• TPSA: 96.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	310.38
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]pentanoic acid?

The IUPAC name of 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]pentanoic acid (CID 43631888) is 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]pentanoic acid.

What is the SMILES notation for 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]pentanoic acid?

The canonical SMILES for 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]pentanoic acid is CCCC(NCc1cc(=O)n2nc(CC)sc2n1)C(=O)O.

What is the InChIKey of 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]pentanoic acid?

The InChIKey is OBJZCUYWNNCRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-3-5-9(12(19)20)14-7-8-6-11(18)17-13(15-8)21-10(4-2)16-17/h6,9,14H,3-5,7H2,1-2H3,(H,19,20).

What are the key properties of 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]pentanoic acid?

2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]pentanoic acid has a molecular weight of 310.38 g/mol, XLogP of 1.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]pentanoic acid is sourced from PubChem (CID 43631888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).