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

C24H29N7O3S — CID 159234974

About (1S)-1-methoxy-1-[3-(3-methoxyazetidin-1-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-(3-methoxyazetidin-1-yl)phenyl]-3-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propan-2-one (PubChem CID 159234974) has the molecular formula C24H29N7O3S and a molecular weight of 495.61 g/mol. Its IUPAC name is (1S)-1-methoxy-1-[3-(3-methoxyazetidin-1-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-(3-methoxyazetidin-1-yl)phenyl]-3-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propan-2-one
• PubChem CID: 159234974
• Molecular Formula: C24H29N7O3S
• Molecular Weight: 495.61 g/mol
• Exact Mass: 495.21
• IUPAC Name: (1S)-1-methoxy-1-[3-(3-methoxyazetidin-1-yl)phenyl]-3-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propan-2-one
• SMILES: COC1CN(c2cccc([C@H](OC)C(=O)Cc3nnc(N[C@@H]4CCN(c5cccnn5)C4)s3)c2)C1
• InChI: InChI=1S/C24H29N7O3S/c1-33-19-14-31(15-19)18-6-3-5-16(11-18)23(34-2)20(32)12-22-28-29-24(35-22)26-17-8-10-30(13-17)21-7-4-9-25-27-21/h3-7,9,11,17,19,23H,8,10,12-15H2,1-2H3,(H,26,29)/t17-,23+/m1/s1
• InChIKey: MKYLAEOBJNTFHG-HXOBKFHXSA-N
• XLogP: 2.35
• TPSA: 105.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.61
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1S)-1-methoxy-1-[3-(3-methoxyazetidin-1-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-(3-methoxyazetidin-1-yl)phenyl]-3-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propan-2-one (CID 159234974) is (1S)-1-methoxy-1-[3-(3-methoxyazetidin-1-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-(3-methoxyazetidin-1-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-(3-methoxyazetidin-1-yl)phenyl]-3-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propan-2-one is COC1CN(c2cccc([C@H](OC)C(=O)Cc3nnc(N[C@@H]4CCN(c5cccnn5)C4)s3)c2)C1.

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

The InChIKey is MKYLAEOBJNTFHG-HXOBKFHXSA-N. The full InChI is InChI=1S/C24H29N7O3S/c1-33-19-14-31(15-19)18-6-3-5-16(11-18)23(34-2)20(32)12-22-28-29-24(35-22)26-17-8-10-30(13-17)21-7-4-9-25-27-21/h3-7,9,11,17,19,23H,8,10,12-15H2,1-2H3,(H,26,29)/t17-,23+/m1/s1.

What are the key properties of (1S)-1-methoxy-1-[3-(3-methoxyazetidin-1-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-(3-methoxyazetidin-1-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 495.61 g/mol, XLogP of 2.35, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-methoxy-1-[3-(3-methoxyazetidin-1-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 159234974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).