[5-[3-[5-[[2-[4-(2-methoxyethoxy)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-methyl-oxoazanium

C21H26N7O4S2+ — CID 123424052

About [5-[3-[5-[[2-[4-(2-methoxyethoxy)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-methyl-oxoazanium

[5-[3-[5-[[2-[4-(2-methoxyethoxy)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-methyl-oxoazanium (PubChem CID 123424052) has the molecular formula C21H26N7O4S2+ and a molecular weight of 504.62 g/mol. Its IUPAC name is [5-[3-[5-[[2-[4-(2-methoxyethoxy)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-methyl-oxoazanium.

Molecular Properties

• Compound Name: [5-[3-[5-[[2-[4-(2-methoxyethoxy)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-methyl-oxoazanium
• PubChem CID: 123424052
• Molecular Formula: C21H26N7O4S2+
• Molecular Weight: 504.62 g/mol
• Exact Mass: 504.15
• IUPAC Name: [5-[3-[5-[[2-[4-(2-methoxyethoxy)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-methyl-oxoazanium
• SMILES: COCCOc1ccnc(CC(=O)Nc2nnc(C3CCCC(c4nnc([N+](C)=O)s4)C3)s2)c1
• InChI: InChI=1S/C21H25N7O4S2/c1-28(30)21-27-25-19(34-21)14-5-3-4-13(10-14)18-24-26-20(33-18)23-17(29)12-15-11-16(6-7-22-15)32-9-8-31-2/h6-7,11,13-14H,3-5,8-10,12H2,1-2H3/p+1
• InChIKey: PBLPSJJZLROGQU-UHFFFAOYSA-O
• XLogP: 3.47
• TPSA: 132.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.62
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[3-[5-[[2-[4-(2-methoxyethoxy)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-methyl-oxoazanium?

The IUPAC name of [5-[3-[5-[[2-[4-(2-methoxyethoxy)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-methyl-oxoazanium (CID 123424052) is [5-[3-[5-[[2-[4-(2-methoxyethoxy)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-methyl-oxoazanium.

What is the SMILES notation for [5-[3-[5-[[2-[4-(2-methoxyethoxy)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-methyl-oxoazanium?

The canonical SMILES for [5-[3-[5-[[2-[4-(2-methoxyethoxy)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-methyl-oxoazanium is COCCOc1ccnc(CC(=O)Nc2nnc(C3CCCC(c4nnc([N+](C)=O)s4)C3)s2)c1.

What is the InChIKey of [5-[3-[5-[[2-[4-(2-methoxyethoxy)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-methyl-oxoazanium?

The InChIKey is PBLPSJJZLROGQU-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25N7O4S2/c1-28(30)21-27-25-19(34-21)14-5-3-4-13(10-14)18-24-26-20(33-18)23-17(29)12-15-11-16(6-7-22-15)32-9-8-31-2/h6-7,11,13-14H,3-5,8-10,12H2,1-2H3/p+1.

What are the key properties of [5-[3-[5-[[2-[4-(2-methoxyethoxy)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-methyl-oxoazanium?

[5-[3-[5-[[2-[4-(2-methoxyethoxy)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-methyl-oxoazanium has a molecular weight of 504.62 g/mol, XLogP of 3.47, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-[5-[[2-[4-(2-methoxyethoxy)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-methyl-oxoazanium is sourced from PubChem (CID 123424052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).