2-[1-[(3-fluoro-4-hydroxyphenyl)methyl]piperidin-4-yl]-N-[5-[(1-pyridazin-3-ylpyrrolidin-3-yl)amino]-1,3,4-thiadiazol-2-yl]acetamide

C24H29FN8O2S — CID 177337672

About 2-[1-[(3-fluoro-4-hydroxyphenyl)methyl]piperidin-4-yl]-N-[5-[(1-pyridazin-3-ylpyrrolidin-3-yl)amino]-1,3,4-thiadiazol-2-yl]acetamide

2-[1-[(3-fluoro-4-hydroxyphenyl)methyl]piperidin-4-yl]-N-[5-[(1-pyridazin-3-ylpyrrolidin-3-yl)amino]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 177337672) has the molecular formula C24H29FN8O2S and a molecular weight of 512.62 g/mol. Its IUPAC name is 2-[1-[(3-fluoro-4-hydroxyphenyl)methyl]piperidin-4-yl]-N-[5-[(1-pyridazin-3-ylpyrrolidin-3-yl)amino]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[1-[(3-fluoro-4-hydroxyphenyl)methyl]piperidin-4-yl]-N-[5-[(1-pyridazin-3-ylpyrrolidin-3-yl)amino]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 177337672
• Molecular Formula: C24H29FN8O2S
• Molecular Weight: 512.62 g/mol
• Exact Mass: 512.21
• IUPAC Name: 2-[1-[(3-fluoro-4-hydroxyphenyl)methyl]piperidin-4-yl]-N-[5-[(1-pyridazin-3-ylpyrrolidin-3-yl)amino]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: O=C(CC1CCN(Cc2ccc(O)c(F)c2)CC1)Nc1nnc(NC2CCN(c3cccnn3)C2)s1
• InChI: InChI=1S/C24H29FN8O2S/c25-19-12-17(3-4-20(19)34)14-32-9-5-16(6-10-32)13-22(35)28-24-31-30-23(36-24)27-18-7-11-33(15-18)21-2-1-8-26-29-21/h1-4,8,12,16,18,34H,5-7,9-11,13-15H2,(H,27,30)(H,28,31,35)
• InChIKey: WRSPYFIFXMRJDF-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 119.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.62
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-fluoro-4-hydroxyphenyl)methyl]piperidin-4-yl]-N-[5-[(1-pyridazin-3-ylpyrrolidin-3-yl)amino]-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-[1-[(3-fluoro-4-hydroxyphenyl)methyl]piperidin-4-yl]-N-[5-[(1-pyridazin-3-ylpyrrolidin-3-yl)amino]-1,3,4-thiadiazol-2-yl]acetamide (CID 177337672) is 2-[1-[(3-fluoro-4-hydroxyphenyl)methyl]piperidin-4-yl]-N-[5-[(1-pyridazin-3-ylpyrrolidin-3-yl)amino]-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for 2-[1-[(3-fluoro-4-hydroxyphenyl)methyl]piperidin-4-yl]-N-[5-[(1-pyridazin-3-ylpyrrolidin-3-yl)amino]-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for 2-[1-[(3-fluoro-4-hydroxyphenyl)methyl]piperidin-4-yl]-N-[5-[(1-pyridazin-3-ylpyrrolidin-3-yl)amino]-1,3,4-thiadiazol-2-yl]acetamide is O=C(CC1CCN(Cc2ccc(O)c(F)c2)CC1)Nc1nnc(NC2CCN(c3cccnn3)C2)s1.

What is the InChIKey of 2-[1-[(3-fluoro-4-hydroxyphenyl)methyl]piperidin-4-yl]-N-[5-[(1-pyridazin-3-ylpyrrolidin-3-yl)amino]-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is WRSPYFIFXMRJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN8O2S/c25-19-12-17(3-4-20(19)34)14-32-9-5-16(6-10-32)13-22(35)28-24-31-30-23(36-24)27-18-7-11-33(15-18)21-2-1-8-26-29-21/h1-4,8,12,16,18,34H,5-7,9-11,13-15H2,(H,27,30)(H,28,31,35).

What are the key properties of 2-[1-[(3-fluoro-4-hydroxyphenyl)methyl]piperidin-4-yl]-N-[5-[(1-pyridazin-3-ylpyrrolidin-3-yl)amino]-1,3,4-thiadiazol-2-yl]acetamide?

2-[1-[(3-fluoro-4-hydroxyphenyl)methyl]piperidin-4-yl]-N-[5-[(1-pyridazin-3-ylpyrrolidin-3-yl)amino]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 512.62 g/mol, XLogP of 3.10, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(3-fluoro-4-hydroxyphenyl)methyl]piperidin-4-yl]-N-[5-[(1-pyridazin-3-ylpyrrolidin-3-yl)amino]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 177337672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).