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

C26H22N10O2S2 — CID 123260423

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

2-(3-cyano-2-pyridinyl)-N-[5-[(1S,3S)-3-[5-[[2-(3-isocyano-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 123260423) has the molecular formula C26H22N10O2S2 and a molecular weight of 570.66 g/mol. Its IUPAC name is 2-(3-cyano-2-pyridinyl)-N-[5-[(1S,3S)-3-[5-[[2-(3-isocyano-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(3-cyano-2-pyridinyl)-N-[5-[(1S,3S)-3-[5-[[2-(3-isocyano-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 123260423
• Molecular Formula: C26H22N10O2S2
• Molecular Weight: 570.66 g/mol
• Exact Mass: 570.14
• IUPAC Name: 2-(3-cyano-2-pyridinyl)-N-[5-[(1S,3S)-3-[5-[[2-(3-isocyano-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: [C-]#[N+]c1cccnc1CC(=O)Nc1nnc([C@H]2CCC[C@H](c3nnc(NC(=O)Cc4ncccc4C#N)s3)C2)s1
• InChI: InChI=1S/C26H22N10O2S2/c1-28-18-8-4-10-30-20(18)13-22(38)32-26-36-34-24(40-26)16-6-2-5-15(11-16)23-33-35-25(39-23)31-21(37)12-19-17(14-27)7-3-9-29-19/h3-4,7-10,15-16H,2,5-6,11-13H2,(H,31,35,37)(H,32,36,38)/t15-,16-/m0/s1
• InChIKey: NHYXEBIBXAVEHY-HOTGVXAUSA-N
• XLogP: 4.41
• TPSA: 163.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.66
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(3-cyano-2-pyridinyl)-N-[5-[(1S,3S)-3-[5-[[2-(3-isocyano-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 123260423) is 2-(3-cyano-2-pyridinyl)-N-[5-[(1S,3S)-3-[5-[[2-(3-isocyano-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-(3-cyano-2-pyridinyl)-N-[5-[(1S,3S)-3-[5-[[2-(3-isocyano-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for 2-(3-cyano-2-pyridinyl)-N-[5-[(1S,3S)-3-[5-[[2-(3-isocyano-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is [C-]#[N+]c1cccnc1CC(=O)Nc1nnc([C@H]2CCC[C@H](c3nnc(NC(=O)Cc4ncccc4C#N)s3)C2)s1.

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

The InChIKey is NHYXEBIBXAVEHY-HOTGVXAUSA-N. The full InChI is InChI=1S/C26H22N10O2S2/c1-28-18-8-4-10-30-20(18)13-22(38)32-26-36-34-24(40-26)16-6-2-5-15(11-16)23-33-35-25(39-23)31-21(37)12-19-17(14-27)7-3-9-29-19/h3-4,7-10,15-16H,2,5-6,11-13H2,(H,31,35,37)(H,32,36,38)/t15-,16-/m0/s1.

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

2-(3-cyano-2-pyridinyl)-N-[5-[(1S,3S)-3-[5-[[2-(3-isocyano-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 570.66 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-cyano-2-pyridinyl)-N-[5-[(1S,3S)-3-[5-[[2-(3-isocyano-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 123260423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).