2-[cyclopropylmethyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]acetic acid

C12H14N4O3S — CID 43656500

About 2-[cyclopropylmethyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]acetic acid

2-[cyclopropylmethyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]acetic acid (PubChem CID 43656500) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[cyclopropylmethyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]acetic acid
• PubChem CID: 43656500
• Molecular Formula: C12H14N4O3S
• Molecular Weight: 294.34 g/mol
• Exact Mass: 294.08
• IUPAC Name: 2-[cyclopropylmethyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]acetic acid
• SMILES: O=C(O)CN(Cc1cc(=O)n2ncsc2n1)CC1CC1
• InChI: InChI=1S/C12H14N4O3S/c17-10-3-9(14-12-16(10)13-7-20-12)5-15(6-11(18)19)4-8-1-2-8/h3,7-8H,1-2,4-6H2,(H,18,19)
• InChIKey: NFTAVABQELEEOL-UHFFFAOYSA-N
• XLogP: 0.45
• TPSA: 87.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	294.34
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]acetic acid?

The IUPAC name of 2-[cyclopropylmethyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]acetic acid (CID 43656500) is 2-[cyclopropylmethyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]acetic acid.

What is the SMILES notation for 2-[cyclopropylmethyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]acetic acid?

The canonical SMILES for 2-[cyclopropylmethyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]acetic acid is O=C(O)CN(Cc1cc(=O)n2ncsc2n1)CC1CC1.

What is the InChIKey of 2-[cyclopropylmethyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]acetic acid?

The InChIKey is NFTAVABQELEEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c17-10-3-9(14-12-16(10)13-7-20-12)5-15(6-11(18)19)4-8-1-2-8/h3,7-8H,1-2,4-6H2,(H,18,19).

What are the key properties of 2-[cyclopropylmethyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]acetic acid?

2-[cyclopropylmethyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]acetic acid has a molecular weight of 294.34 g/mol, XLogP of 0.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclopropylmethyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]acetic acid is sourced from PubChem (CID 43656500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).