N-[6-(4-bromophenoxy)-3-pyridinyl]-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C23H20BrN5O2S2 — CID 155968513

About N-[6-(4-bromophenoxy)-3-pyridinyl]-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-[6-(4-bromophenoxy)-3-pyridinyl]-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 155968513) has the molecular formula C23H20BrN5O2S2 and a molecular weight of 542.48 g/mol. Its IUPAC name is N-[6-(4-bromophenoxy)-3-pyridinyl]-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[6-(4-bromophenoxy)-3-pyridinyl]-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 155968513
• Molecular Formula: C23H20BrN5O2S2
• Molecular Weight: 542.48 g/mol
• Exact Mass: 541.02
• IUPAC Name: N-[6-(4-bromophenoxy)-3-pyridinyl]-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• SMILES: Cc1ccc(Nc2nnc(SCC(=O)Nc3ccc(Oc4ccc(Br)cc4)nc3)s2)cc1C
• InChI: InChI=1S/C23H20BrN5O2S2/c1-14-3-6-17(11-15(14)2)27-22-28-29-23(33-22)32-13-20(30)26-18-7-10-21(25-12-18)31-19-8-4-16(24)5-9-19/h3-12H,13H2,1-2H3,(H,26,30)(H,27,28)
• InChIKey: ODPXNHSCQLFSEV-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 89.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.48
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-bromophenoxy)-3-pyridinyl]-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[6-(4-bromophenoxy)-3-pyridinyl]-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 155968513) is N-[6-(4-bromophenoxy)-3-pyridinyl]-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[6-(4-bromophenoxy)-3-pyridinyl]-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-[6-(4-bromophenoxy)-3-pyridinyl]-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is Cc1ccc(Nc2nnc(SCC(=O)Nc3ccc(Oc4ccc(Br)cc4)nc3)s2)cc1C.

What is the InChIKey of N-[6-(4-bromophenoxy)-3-pyridinyl]-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is ODPXNHSCQLFSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN5O2S2/c1-14-3-6-17(11-15(14)2)27-22-28-29-23(33-22)32-13-20(30)26-18-7-10-21(25-12-18)31-19-8-4-16(24)5-9-19/h3-12H,13H2,1-2H3,(H,26,30)(H,27,28).

What are the key properties of N-[6-(4-bromophenoxy)-3-pyridinyl]-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

N-[6-(4-bromophenoxy)-3-pyridinyl]-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 542.48 g/mol, XLogP of 6.58, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(4-bromophenoxy)-3-pyridinyl]-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 155968513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).