(1S)-1-methoxy-1-[3-(oxetan-3-yl)phenyl]-3-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propan-2-one

C23H26N6O3S — CID 161346031

About (1S)-1-methoxy-1-[3-(oxetan-3-yl)phenyl]-3-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propan-2-one

(1S)-1-methoxy-1-[3-(oxetan-3-yl)phenyl]-3-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propan-2-one (PubChem CID 161346031) has the molecular formula C23H26N6O3S and a molecular weight of 466.57 g/mol. Its IUPAC name is (1S)-1-methoxy-1-[3-(oxetan-3-yl)phenyl]-3-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propan-2-one.

Molecular Properties

• Compound Name: (1S)-1-methoxy-1-[3-(oxetan-3-yl)phenyl]-3-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propan-2-one
• PubChem CID: 161346031
• Molecular Formula: C23H26N6O3S
• Molecular Weight: 466.57 g/mol
• Exact Mass: 466.18
• IUPAC Name: (1S)-1-methoxy-1-[3-(oxetan-3-yl)phenyl]-3-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propan-2-one
• SMILES: CO[C@H](C(=O)Cc1nnc(N[C@@H]2CCN(c3cccnn3)C2)s1)c1cccc(C2COC2)c1
• InChI: InChI=1S/C23H26N6O3S/c1-31-22(16-5-2-4-15(10-16)17-13-32-14-17)19(30)11-21-27-28-23(33-21)25-18-7-9-29(12-18)20-6-3-8-24-26-20/h2-6,8,10,17-18,22H,7,9,11-14H2,1H3,(H,25,28)/t18-,22+/m1/s1
• InChIKey: JCXQUTPOGXGPED-GCJKJVERSA-N
• XLogP: 2.63
• TPSA: 102.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.57
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1S)-1-methoxy-1-[3-(oxetan-3-yl)phenyl]-3-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propan-2-one?

The IUPAC name of (1S)-1-methoxy-1-[3-(oxetan-3-yl)phenyl]-3-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propan-2-one (CID 161346031) is (1S)-1-methoxy-1-[3-(oxetan-3-yl)phenyl]-3-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propan-2-one.

What is the SMILES notation for (1S)-1-methoxy-1-[3-(oxetan-3-yl)phenyl]-3-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propan-2-one?

The canonical SMILES for (1S)-1-methoxy-1-[3-(oxetan-3-yl)phenyl]-3-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propan-2-one is CO[C@H](C(=O)Cc1nnc(N[C@@H]2CCN(c3cccnn3)C2)s1)c1cccc(C2COC2)c1.

What is the InChIKey of (1S)-1-methoxy-1-[3-(oxetan-3-yl)phenyl]-3-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propan-2-one?

The InChIKey is JCXQUTPOGXGPED-GCJKJVERSA-N. The full InChI is InChI=1S/C23H26N6O3S/c1-31-22(16-5-2-4-15(10-16)17-13-32-14-17)19(30)11-21-27-28-23(33-21)25-18-7-9-29(12-18)20-6-3-8-24-26-20/h2-6,8,10,17-18,22H,7,9,11-14H2,1H3,(H,25,28)/t18-,22+/m1/s1.

What are the key properties of (1S)-1-methoxy-1-[3-(oxetan-3-yl)phenyl]-3-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propan-2-one?

(1S)-1-methoxy-1-[3-(oxetan-3-yl)phenyl]-3-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propan-2-one has a molecular weight of 466.57 g/mol, XLogP of 2.63, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-methoxy-1-[3-(oxetan-3-yl)phenyl]-3-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propan-2-one is sourced from PubChem (CID 161346031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).