2-(3-fluorophenyl)-N-[5-[4-[6-[(2-pyridin-3-ylacetyl)amino]-3-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]acetamide

C26H25FN6O2S — CID 118211082

About 2-(3-fluorophenyl)-N-[5-[4-[6-[(2-pyridin-3-ylacetyl)amino]-3-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]acetamide

2-(3-fluorophenyl)-N-[5-[4-[6-[(2-pyridin-3-ylacetyl)amino]-3-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 118211082) has the molecular formula C26H25FN6O2S and a molecular weight of 504.59 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-N-[5-[4-[6-[(2-pyridin-3-ylacetyl)amino]-3-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(3-fluorophenyl)-N-[5-[4-[6-[(2-pyridin-3-ylacetyl)amino]-3-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 118211082
• Molecular Formula: C26H25FN6O2S
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.17
• IUPAC Name: 2-(3-fluorophenyl)-N-[5-[4-[6-[(2-pyridin-3-ylacetyl)amino]-3-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: O=C(Cc1cccnc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3cccc(F)c3)s2)cn1
• InChI: InChI=1S/C26H25FN6O2S/c27-21-8-3-6-19(13-21)14-24(35)31-26-33-32-25(36-26)9-2-1-5-18-10-11-22(29-17-18)30-23(34)15-20-7-4-12-28-16-20/h3-4,6-8,10-13,16-17H,1-2,5,9,14-15H2,(H,29,30,34)(H,31,33,35)
• InChIKey: NTLARVBIEKJZFM-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 109.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-N-[5-[4-[6-[(2-pyridin-3-ylacetyl)amino]-3-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-(3-fluorophenyl)-N-[5-[4-[6-[(2-pyridin-3-ylacetyl)amino]-3-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 118211082) is 2-(3-fluorophenyl)-N-[5-[4-[6-[(2-pyridin-3-ylacetyl)amino]-3-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for 2-(3-fluorophenyl)-N-[5-[4-[6-[(2-pyridin-3-ylacetyl)amino]-3-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for 2-(3-fluorophenyl)-N-[5-[4-[6-[(2-pyridin-3-ylacetyl)amino]-3-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]acetamide is O=C(Cc1cccnc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3cccc(F)c3)s2)cn1.

What is the InChIKey of 2-(3-fluorophenyl)-N-[5-[4-[6-[(2-pyridin-3-ylacetyl)amino]-3-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is NTLARVBIEKJZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O2S/c27-21-8-3-6-19(13-21)14-24(35)31-26-33-32-25(36-26)9-2-1-5-18-10-11-22(29-17-18)30-23(34)15-20-7-4-12-28-16-20/h3-4,6-8,10-13,16-17H,1-2,5,9,14-15H2,(H,29,30,34)(H,31,33,35).

What are the key properties of 2-(3-fluorophenyl)-N-[5-[4-[6-[(2-pyridin-3-ylacetyl)amino]-3-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?

2-(3-fluorophenyl)-N-[5-[4-[6-[(2-pyridin-3-ylacetyl)amino]-3-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 504.59 g/mol, XLogP of 4.39, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-fluorophenyl)-N-[5-[4-[6-[(2-pyridin-3-ylacetyl)amino]-3-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 118211082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).