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

C19H19N7O3S — CID 168654825

IUPAC3-[2-oxo-2-[[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid
SMILESO=C(Cc1cccc(C(=O)O)c1)Nc1nnc(N[C@@H]2CCN(c3cccnn3)C2)s1
InChIInChI=1S/C19H19N7O3S/c27-16(10-12-3-1-4-13(9-12)17(28)29)22-19-25-24-18(30-19)21-14-6-8-26(11-14)15-5-2-7-20-23-15/h1-5,7,9,14H,6,8,10-11H2,(H,21,24)(H,28,29)(H,22,25,27)/t14-/m1/s1
InChIKeyHMCXTWYQJBJKRJ-CQSZACIVSA-N
MW425.47 g/mol
LogP1.90
Rot. Bonds7

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

3-[2-oxo-2-[[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid (PubChem CID 168654825) has the molecular formula C19H19N7O3S and a molecular weight of 425.47 g/mol. Its IUPAC name is 3-[2-oxo-2-[[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-oxo-2-[[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid
PubChem CID168654825
Molecular FormulaC19H19N7O3S
Molecular Weight425.47 g/mol
Exact Mass425.13
IUPAC Name3-[2-oxo-2-[[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid
SMILESO=C(Cc1cccc(C(=O)O)c1)Nc1nnc(N[C@@H]2CCN(c3cccnn3)C2)s1
InChIInChI=1S/C19H19N7O3S/c27-16(10-12-3-1-4-13(9-12)17(28)29)22-19-25-24-18(30-19)21-14-6-8-26(11-14)15-5-2-7-20-23-15/h1-5,7,9,14H,6,8,10-11H2,(H,21,24)(H,28,29)(H,22,25,27)/t14-/m1/s1
InChIKeyHMCXTWYQJBJKRJ-CQSZACIVSA-N
XLogP1.90
TPSA133.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-[[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid?
The IUPAC name of 3-[2-oxo-2-[[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid (CID 168654825) is 3-[2-oxo-2-[[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-oxo-2-[[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid?
The canonical SMILES for 3-[2-oxo-2-[[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid is O=C(Cc1cccc(C(=O)O)c1)Nc1nnc(N[C@@H]2CCN(c3cccnn3)C2)s1.
What is the InChIKey of 3-[2-oxo-2-[[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid?
The InChIKey is HMCXTWYQJBJKRJ-CQSZACIVSA-N. The full InChI is InChI=1S/C19H19N7O3S/c27-16(10-12-3-1-4-13(9-12)17(28)29)22-19-25-24-18(30-19)21-14-6-8-26(11-14)15-5-2-7-20-23-15/h1-5,7,9,14H,6,8,10-11H2,(H,21,24)(H,28,29)(H,22,25,27)/t14-/m1/s1.
What are the key properties of 3-[2-oxo-2-[[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid?
3-[2-oxo-2-[[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid has a molecular weight of 425.47 g/mol, XLogP of 1.90, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-[[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid is sourced from PubChem (CID 168654825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).