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

C26H24N8O6S2 — CID 90163241

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

2-(2-nitrophenyl)-N-[5-[(1S,3S)-3-[5-[[2-(2-nitrophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 90163241) has the molecular formula C26H24N8O6S2 and a molecular weight of 608.66 g/mol. Its IUPAC name is 2-(2-nitrophenyl)-N-[5-[(1S,3S)-3-[5-[[2-(2-nitrophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(2-nitrophenyl)-N-[5-[(1S,3S)-3-[5-[[2-(2-nitrophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 90163241
• Molecular Formula: C26H24N8O6S2
• Molecular Weight: 608.66 g/mol
• Exact Mass: 608.13
• IUPAC Name: 2-(2-nitrophenyl)-N-[5-[(1S,3S)-3-[5-[[2-(2-nitrophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: O=C(Cc1ccccc1[N+](=O)[O-])Nc1nnc([C@H]2CCC[C@H](c3nnc(NC(=O)Cc4ccccc4[N+](=O)[O-])s3)C2)s1
• InChI: InChI=1S/C26H24N8O6S2/c35-21(13-15-6-1-3-10-19(15)33(37)38)27-25-31-29-23(41-25)17-8-5-9-18(12-17)24-30-32-26(42-24)28-22(36)14-16-7-2-4-11-20(16)34(39)40/h1-4,6-7,10-11,17-18H,5,8-9,12-14H2,(H,27,31,35)(H,28,32,36)/t17-,18-/m0/s1
• InChIKey: WQZKNRYIAXMYSL-ROUUACIJSA-N
• XLogP: 5.01
• TPSA: 196.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	608.66
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-(2-nitrophenyl)-N-[5-[(1S,3S)-3-[5-[[2-(2-nitrophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 90163241) is 2-(2-nitrophenyl)-N-[5-[(1S,3S)-3-[5-[[2-(2-nitrophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide.

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

The canonical SMILES for 2-(2-nitrophenyl)-N-[5-[(1S,3S)-3-[5-[[2-(2-nitrophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is O=C(Cc1ccccc1[N+](=O)[O-])Nc1nnc([C@H]2CCC[C@H](c3nnc(NC(=O)Cc4ccccc4[N+](=O)[O-])s3)C2)s1.

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

The InChIKey is WQZKNRYIAXMYSL-ROUUACIJSA-N. The full InChI is InChI=1S/C26H24N8O6S2/c35-21(13-15-6-1-3-10-19(15)33(37)38)27-25-31-29-23(41-25)17-8-5-9-18(12-17)24-30-32-26(42-24)28-22(36)14-16-7-2-4-11-20(16)34(39)40/h1-4,6-7,10-11,17-18H,5,8-9,12-14H2,(H,27,31,35)(H,28,32,36)/t17-,18-/m0/s1.

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

2-(2-nitrophenyl)-N-[5-[(1S,3S)-3-[5-[[2-(2-nitrophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 608.66 g/mol, XLogP of 5.01, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-nitrophenyl)-N-[5-[(1S,3S)-3-[5-[[2-(2-nitrophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 90163241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).