3-[[4-[2-oxo-2-[[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]ethyl]piperidin-1-yl]methyl]benzoic acid

C25H30N8O3S — CID 177337300

About 3-[[4-[2-oxo-2-[[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]ethyl]piperidin-1-yl]methyl]benzoic acid

3-[[4-[2-oxo-2-[[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]ethyl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 177337300) has the molecular formula C25H30N8O3S and a molecular weight of 522.64 g/mol. Its IUPAC name is 3-[[4-[2-oxo-2-[[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]ethyl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[2-oxo-2-[[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]ethyl]piperidin-1-yl]methyl]benzoic acid
• PubChem CID: 177337300
• Molecular Formula: C25H30N8O3S
• Molecular Weight: 522.64 g/mol
• Exact Mass: 522.22
• IUPAC Name: 3-[[4-[2-oxo-2-[[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]ethyl]piperidin-1-yl]methyl]benzoic acid
• SMILES: O=C(CC1CCN(Cc2cccc(C(=O)O)c2)CC1)Nc1nnc(N[C@@H]2CCN(c3cccnn3)C2)s1
• InChI: InChI=1S/C25H30N8O3S/c34-22(14-17-6-10-32(11-7-17)15-18-3-1-4-19(13-18)23(35)36)28-25-31-30-24(37-25)27-20-8-12-33(16-20)21-5-2-9-26-29-21/h1-5,9,13,17,20H,6-8,10-12,14-16H2,(H,27,30)(H,35,36)(H,28,31,34)/t20-/m1/s1
• InChIKey: AGUVTHSEGKODIF-HXUWFJFHSA-N
• XLogP: 2.96
• TPSA: 136.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.64
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-oxo-2-[[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]ethyl]piperidin-1-yl]methyl]benzoic acid?

The IUPAC name of 3-[[4-[2-oxo-2-[[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]ethyl]piperidin-1-yl]methyl]benzoic acid (CID 177337300) is 3-[[4-[2-oxo-2-[[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]ethyl]piperidin-1-yl]methyl]benzoic acid.

What is the SMILES notation for 3-[[4-[2-oxo-2-[[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]ethyl]piperidin-1-yl]methyl]benzoic acid?

The canonical SMILES for 3-[[4-[2-oxo-2-[[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]ethyl]piperidin-1-yl]methyl]benzoic acid is O=C(CC1CCN(Cc2cccc(C(=O)O)c2)CC1)Nc1nnc(N[C@@H]2CCN(c3cccnn3)C2)s1.

What is the InChIKey of 3-[[4-[2-oxo-2-[[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]ethyl]piperidin-1-yl]methyl]benzoic acid?

The InChIKey is AGUVTHSEGKODIF-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H30N8O3S/c34-22(14-17-6-10-32(11-7-17)15-18-3-1-4-19(13-18)23(35)36)28-25-31-30-24(37-25)27-20-8-12-33(16-20)21-5-2-9-26-29-21/h1-5,9,13,17,20H,6-8,10-12,14-16H2,(H,27,30)(H,35,36)(H,28,31,34)/t20-/m1/s1.

What are the key properties of 3-[[4-[2-oxo-2-[[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]ethyl]piperidin-1-yl]methyl]benzoic acid?

3-[[4-[2-oxo-2-[[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]ethyl]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 522.64 g/mol, XLogP of 2.96, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-oxo-2-[[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]ethyl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 177337300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).