2-(5-hydroxy-2-pyridinyl)-N-[5-[(1S,3S)-3-[5-[[2-[5-(2-methoxyethoxy)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide

C27H30N8O5S2 — CID 135234046

About 2-(5-hydroxy-2-pyridinyl)-N-[5-[(1S,3S)-3-[5-[[2-[5-(2-methoxyethoxy)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide

2-(5-hydroxy-2-pyridinyl)-N-[5-[(1S,3S)-3-[5-[[2-[5-(2-methoxyethoxy)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 135234046) has the molecular formula C27H30N8O5S2 and a molecular weight of 610.72 g/mol. Its IUPAC name is 2-(5-hydroxy-2-pyridinyl)-N-[5-[(1S,3S)-3-[5-[[2-[5-(2-methoxyethoxy)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(5-hydroxy-2-pyridinyl)-N-[5-[(1S,3S)-3-[5-[[2-[5-(2-methoxyethoxy)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 135234046
• Molecular Formula: C27H30N8O5S2
• Molecular Weight: 610.72 g/mol
• Exact Mass: 610.18
• IUPAC Name: 2-(5-hydroxy-2-pyridinyl)-N-[5-[(1S,3S)-3-[5-[[2-[5-(2-methoxyethoxy)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: COCCOc1ccc(CC(=O)Nc2nnc([C@H]3CCC[C@H](c4nnc(NC(=O)Cc5ccc(O)cn5)s4)C3)s2)nc1
• InChI: InChI=1S/C27H30N8O5S2/c1-39-9-10-40-21-8-6-19(29-15-21)13-23(38)31-27-35-33-25(42-27)17-4-2-3-16(11-17)24-32-34-26(41-24)30-22(37)12-18-5-7-20(36)14-28-18/h5-8,14-17,36H,2-4,9-13H2,1H3,(H,30,34,37)(H,31,35,38)/t16-,17-/m0/s1
• InChIKey: DSTWVQGCCNSTKZ-IRXDYDNUSA-N
• XLogP: 3.71
• TPSA: 174.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.72
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(5-hydroxy-2-pyridinyl)-N-[5-[(1S,3S)-3-[5-[[2-[5-(2-methoxyethoxy)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 135234046) is 2-(5-hydroxy-2-pyridinyl)-N-[5-[(1S,3S)-3-[5-[[2-[5-(2-methoxyethoxy)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide.

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

The canonical SMILES for 2-(5-hydroxy-2-pyridinyl)-N-[5-[(1S,3S)-3-[5-[[2-[5-(2-methoxyethoxy)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is COCCOc1ccc(CC(=O)Nc2nnc([C@H]3CCC[C@H](c4nnc(NC(=O)Cc5ccc(O)cn5)s4)C3)s2)nc1.

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

The InChIKey is DSTWVQGCCNSTKZ-IRXDYDNUSA-N. The full InChI is InChI=1S/C27H30N8O5S2/c1-39-9-10-40-21-8-6-19(29-15-21)13-23(38)31-27-35-33-25(42-27)17-4-2-3-16(11-17)24-32-34-26(41-24)30-22(37)12-18-5-7-20(36)14-28-18/h5-8,14-17,36H,2-4,9-13H2,1H3,(H,30,34,37)(H,31,35,38)/t16-,17-/m0/s1.

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

2-(5-hydroxy-2-pyridinyl)-N-[5-[(1S,3S)-3-[5-[[2-[5-(2-methoxyethoxy)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 610.72 g/mol, XLogP of 3.71, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-hydroxy-2-pyridinyl)-N-[5-[(1S,3S)-3-[5-[[2-[5-(2-methoxyethoxy)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 135234046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).