2-[(3S)-1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide;hydrochloride

C24H29ClF2N8OS — CID 177337378

About 2-[(3S)-1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide;hydrochloride

2-[(3S)-1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide;hydrochloride (PubChem CID 177337378) has the molecular formula C24H29ClF2N8OS and a molecular weight of 551.07 g/mol. Its IUPAC name is 2-[(3S)-1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide;hydrochloride.

Molecular Properties

• Compound Name: 2-[(3S)-1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide;hydrochloride
• PubChem CID: 177337378
• Molecular Formula: C24H29ClF2N8OS
• Molecular Weight: 551.07 g/mol
• Exact Mass: 550.18
• IUPAC Name: 2-[(3S)-1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide;hydrochloride
• SMILES: Cl.O=C(C[C@@H]1CCCN(Cc2cc(F)cc(F)c2)C1)Nc1nnc(N[C@@H]2CCN(c3cccnn3)C2)s1
• InChI: InChI=1S/C24H28F2N8OS.ClH/c25-18-9-17(10-19(26)12-18)14-33-7-2-3-16(13-33)11-22(35)29-24-32-31-23(36-24)28-20-5-8-34(15-20)21-4-1-6-27-30-21;/h1,4,6,9-10,12,16,20H,2-3,5,7-8,11,13-15H2,(H,28,31)(H,29,32,35);1H/t16-,20+;/m0./s1
• InChIKey: LCDVQJLPPGSCPB-VASSOYJASA-N
• XLogP: 3.96
• TPSA: 99.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.07
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide;hydrochloride?

The IUPAC name of 2-[(3S)-1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide;hydrochloride (CID 177337378) is 2-[(3S)-1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide;hydrochloride.

What is the SMILES notation for 2-[(3S)-1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide;hydrochloride?

The canonical SMILES for 2-[(3S)-1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide;hydrochloride is Cl.O=C(C[C@@H]1CCCN(Cc2cc(F)cc(F)c2)C1)Nc1nnc(N[C@@H]2CCN(c3cccnn3)C2)s1.

What is the InChIKey of 2-[(3S)-1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide;hydrochloride?

The InChIKey is LCDVQJLPPGSCPB-VASSOYJASA-N. The full InChI is InChI=1S/C24H28F2N8OS.ClH/c25-18-9-17(10-19(26)12-18)14-33-7-2-3-16(13-33)11-22(35)29-24-32-31-23(36-24)28-20-5-8-34(15-20)21-4-1-6-27-30-21;/h1,4,6,9-10,12,16,20H,2-3,5,7-8,11,13-15H2,(H,28,31)(H,29,32,35);1H/t16-,20+;/m0./s1.

What are the key properties of 2-[(3S)-1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide;hydrochloride?

2-[(3S)-1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide;hydrochloride has a molecular weight of 551.07 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide;hydrochloride is sourced from PubChem (CID 177337378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).