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

C28H24N8O2S2 — CID 90165642

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

2-(3-cyanophenyl)-N-[5-[(1S,3S)-3-[5-[[2-(3-cyanophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 90165642) has the molecular formula C28H24N8O2S2 and a molecular weight of 568.69 g/mol. Its IUPAC name is 2-(3-cyanophenyl)-N-[5-[(1S,3S)-3-[5-[[2-(3-cyanophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(3-cyanophenyl)-N-[5-[(1S,3S)-3-[5-[[2-(3-cyanophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 90165642
• Molecular Formula: C28H24N8O2S2
• Molecular Weight: 568.69 g/mol
• Exact Mass: 568.15
• IUPAC Name: 2-(3-cyanophenyl)-N-[5-[(1S,3S)-3-[5-[[2-(3-cyanophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: N#Cc1cccc(CC(=O)Nc2nnc([C@H]3CCC[C@H](c4nnc(NC(=O)Cc5cccc(C#N)c5)s4)C3)s2)c1
• InChI: InChI=1S/C28H24N8O2S2/c29-15-19-6-1-4-17(10-19)12-23(37)31-27-35-33-25(39-27)21-8-3-9-22(14-21)26-34-36-28(40-26)32-24(38)13-18-5-2-7-20(11-18)16-30/h1-2,4-7,10-11,21-22H,3,8-9,12-14H2,(H,31,35,37)(H,32,36,38)/t21-,22-/m0/s1
• InChIKey: RAOKWARFBKRLGG-VXKWHMMOSA-N
• XLogP: 4.94
• TPSA: 157.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.69
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-(3-cyanophenyl)-N-[5-[(1S,3S)-3-[5-[[2-(3-cyanophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 90165642) is 2-(3-cyanophenyl)-N-[5-[(1S,3S)-3-[5-[[2-(3-cyanophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide.

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

The canonical SMILES for 2-(3-cyanophenyl)-N-[5-[(1S,3S)-3-[5-[[2-(3-cyanophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is N#Cc1cccc(CC(=O)Nc2nnc([C@H]3CCC[C@H](c4nnc(NC(=O)Cc5cccc(C#N)c5)s4)C3)s2)c1.

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

The InChIKey is RAOKWARFBKRLGG-VXKWHMMOSA-N. The full InChI is InChI=1S/C28H24N8O2S2/c29-15-19-6-1-4-17(10-19)12-23(37)31-27-35-33-25(39-27)21-8-3-9-22(14-21)26-34-36-28(40-26)32-24(38)13-18-5-2-7-20(11-18)16-30/h1-2,4-7,10-11,21-22H,3,8-9,12-14H2,(H,31,35,37)(H,32,36,38)/t21-,22-/m0/s1.

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

2-(3-cyanophenyl)-N-[5-[(1S,3S)-3-[5-[[2-(3-cyanophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 568.69 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-cyanophenyl)-N-[5-[(1S,3S)-3-[5-[[2-(3-cyanophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 90165642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).