2-[6-[2-[2-oxo-2-[[5-[6-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]hexyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-4-pyridinyl]-2-pyridinyl]-N-[5-[2-[2-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfinyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide

C46H46N16O5S5 — CID 123370180

IUPAC2-[6-[2-[2-oxo-2-[[5-[6-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]hexyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-4-pyridinyl]-2-pyridinyl]-N-[5-[2-[2-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfinyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(Cc1ccccn1)Nc1nnc(CCCCCCc2nnc(NC(=O)Cc3cc(-c4cccc(CC(=O)Nc5nnc(CCS(=O)CCc6nnc(NC(=O)Cc7ccccn7)s6)s5)n4)ccn3)s2)s1
InChIInChI=1S/C46H46N16O5S5/c63-35(25-30-10-5-7-19-47-30)51-43-59-55-39(68-43)14-3-1-2-4-15-40-56-60-44(69-40)54-38(66)28-33-24-29(16-21-49-33)34-13-9-12-32(50-34)27-37(65)53-46-62-58-42(71-46)18-23-72(67)22-17-41-57-61-45(70-41)52-36(64)26-31-11-6-8-20-48-31/h5-13,16,19-21,24H,1-4,14-15,17-18,22-23,25-28H2,(H,51,59,63)(H,52,61,64)(H,53,62,65)(H,54,60,66)
InChIKeyWYNLZAGRAFABSN-UHFFFAOYSA-N
MW1063.32 g/mol
LogP5.94
Rot. Bonds26

About 2-[6-[2-[2-oxo-2-[[5-[6-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]hexyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-4-pyridinyl]-2-pyridinyl]-N-[5-[2-[2-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfinyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide

2-[6-[2-[2-oxo-2-[[5-[6-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]hexyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-4-pyridinyl]-2-pyridinyl]-N-[5-[2-[2-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfinyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 123370180) has the molecular formula C46H46N16O5S5 and a molecular weight of 1063.32 g/mol. Its IUPAC name is 2-[6-[2-[2-oxo-2-[[5-[6-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]hexyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-4-pyridinyl]-2-pyridinyl]-N-[5-[2-[2-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfinyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[6-[2-[2-oxo-2-[[5-[6-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]hexyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-4-pyridinyl]-2-pyridinyl]-N-[5-[2-[2-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfinyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID123370180
Molecular FormulaC46H46N16O5S5
Molecular Weight1063.32 g/mol
Exact Mass1062.24
IUPAC Name2-[6-[2-[2-oxo-2-[[5-[6-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]hexyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-4-pyridinyl]-2-pyridinyl]-N-[5-[2-[2-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfinyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(Cc1ccccn1)Nc1nnc(CCCCCCc2nnc(NC(=O)Cc3cc(-c4cccc(CC(=O)Nc5nnc(CCS(=O)CCc6nnc(NC(=O)Cc7ccccn7)s6)s5)n4)ccn3)s2)s1
InChIInChI=1S/C46H46N16O5S5/c63-35(25-30-10-5-7-19-47-30)51-43-59-55-39(68-43)14-3-1-2-4-15-40-56-60-44(69-40)54-38(66)28-33-24-29(16-21-49-33)34-13-9-12-32(50-34)27-37(65)53-46-62-58-42(71-46)18-23-72(67)22-17-41-57-61-45(70-41)52-36(64)26-31-11-6-8-20-48-31/h5-13,16,19-21,24H,1-4,14-15,17-18,22-23,25-28H2,(H,51,59,63)(H,52,61,64)(H,53,62,65)(H,54,60,66)
InChIKeyWYNLZAGRAFABSN-UHFFFAOYSA-N
XLogP5.94
TPSA288.15 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds26
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001063.32
LogP ≤ 55.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 2-[6-[2-[2-oxo-2-[[5-[6-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]hexyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-4-pyridinyl]-2-pyridinyl]-N-[5-[2-[2-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfinyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide with MolForge

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Related Compounds

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CID 90163218
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CID 162661966
CID 162661966

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[2-oxo-2-[[5-[6-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]hexyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-4-pyridinyl]-2-pyridinyl]-N-[5-[2-[2-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfinyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-[6-[2-[2-oxo-2-[[5-[6-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]hexyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-4-pyridinyl]-2-pyridinyl]-N-[5-[2-[2-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfinyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 123370180) is 2-[6-[2-[2-oxo-2-[[5-[6-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]hexyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-4-pyridinyl]-2-pyridinyl]-N-[5-[2-[2-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfinyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-[6-[2-[2-oxo-2-[[5-[6-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]hexyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-4-pyridinyl]-2-pyridinyl]-N-[5-[2-[2-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfinyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-[6-[2-[2-oxo-2-[[5-[6-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]hexyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-4-pyridinyl]-2-pyridinyl]-N-[5-[2-[2-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfinyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide is O=C(Cc1ccccn1)Nc1nnc(CCCCCCc2nnc(NC(=O)Cc3cc(-c4cccc(CC(=O)Nc5nnc(CCS(=O)CCc6nnc(NC(=O)Cc7ccccn7)s6)s5)n4)ccn3)s2)s1.
What is the InChIKey of 2-[6-[2-[2-oxo-2-[[5-[6-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]hexyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-4-pyridinyl]-2-pyridinyl]-N-[5-[2-[2-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfinyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is WYNLZAGRAFABSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46N16O5S5/c63-35(25-30-10-5-7-19-47-30)51-43-59-55-39(68-43)14-3-1-2-4-15-40-56-60-44(69-40)54-38(66)28-33-24-29(16-21-49-33)34-13-9-12-32(50-34)27-37(65)53-46-62-58-42(71-46)18-23-72(67)22-17-41-57-61-45(70-41)52-36(64)26-31-11-6-8-20-48-31/h5-13,16,19-21,24H,1-4,14-15,17-18,22-23,25-28H2,(H,51,59,63)(H,52,61,64)(H,53,62,65)(H,54,60,66).
What are the key properties of 2-[6-[2-[2-oxo-2-[[5-[6-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]hexyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-4-pyridinyl]-2-pyridinyl]-N-[5-[2-[2-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfinyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide?
2-[6-[2-[2-oxo-2-[[5-[6-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]hexyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-4-pyridinyl]-2-pyridinyl]-N-[5-[2-[2-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfinyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 1063.32 g/mol, XLogP of 5.94, 26 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[2-oxo-2-[[5-[6-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]hexyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-4-pyridinyl]-2-pyridinyl]-N-[5-[2-[2-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfinyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 123370180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).