1-[2-fluoro-4-[5-[hydroxy-(pyridin-2-ylmethylamino)methyl]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide

C17H21FN8O2S — CID 154982379

About 1-[2-fluoro-4-[5-[hydroxy-(pyridin-2-ylmethylamino)methyl]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide

1-[2-fluoro-4-[5-[hydroxy-(pyridin-2-ylmethylamino)methyl]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide (PubChem CID 154982379) has the molecular formula C17H21FN8O2S and a molecular weight of 420.47 g/mol. Its IUPAC name is 1-[2-fluoro-4-[5-[hydroxy-(pyridin-2-ylmethylamino)methyl]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-fluoro-4-[5-[hydroxy-(pyridin-2-ylmethylamino)methyl]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide
• PubChem CID: 154982379
• Molecular Formula: C17H21FN8O2S
• Molecular Weight: 420.47 g/mol
• Exact Mass: 420.15
• IUPAC Name: 1-[2-fluoro-4-[5-[hydroxy-(pyridin-2-ylmethylamino)methyl]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide
• SMILES: CNC(=O)c1cn(CC(F)CCc2nnc(C(O)NCc3ccccn3)s2)nn1
• InChI: InChI=1S/C17H21FN8O2S/c1-19-15(27)13-10-26(25-22-13)9-11(18)5-6-14-23-24-17(29-14)16(28)21-8-12-4-2-3-7-20-12/h2-4,7,10-11,16,21,28H,5-6,8-9H2,1H3,(H,19,27)
• InChIKey: UPHGHXYZVZAPRD-UHFFFAOYSA-N
• XLogP: 0.64
• TPSA: 130.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.47
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[5-[hydroxy-(pyridin-2-ylmethylamino)methyl]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide?

The IUPAC name of 1-[2-fluoro-4-[5-[hydroxy-(pyridin-2-ylmethylamino)methyl]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide (CID 154982379) is 1-[2-fluoro-4-[5-[hydroxy-(pyridin-2-ylmethylamino)methyl]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide.

What is the SMILES notation for 1-[2-fluoro-4-[5-[hydroxy-(pyridin-2-ylmethylamino)methyl]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide?

The canonical SMILES for 1-[2-fluoro-4-[5-[hydroxy-(pyridin-2-ylmethylamino)methyl]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide is CNC(=O)c1cn(CC(F)CCc2nnc(C(O)NCc3ccccn3)s2)nn1.

What is the InChIKey of 1-[2-fluoro-4-[5-[hydroxy-(pyridin-2-ylmethylamino)methyl]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide?

The InChIKey is UPHGHXYZVZAPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN8O2S/c1-19-15(27)13-10-26(25-22-13)9-11(18)5-6-14-23-24-17(29-14)16(28)21-8-12-4-2-3-7-20-12/h2-4,7,10-11,16,21,28H,5-6,8-9H2,1H3,(H,19,27).

What are the key properties of 1-[2-fluoro-4-[5-[hydroxy-(pyridin-2-ylmethylamino)methyl]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide?

1-[2-fluoro-4-[5-[hydroxy-(pyridin-2-ylmethylamino)methyl]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide has a molecular weight of 420.47 g/mol, XLogP of 0.64, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-4-[5-[hydroxy-(pyridin-2-ylmethylamino)methyl]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 154982379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).