2-(1H-indol-3-yl)-N-[5-[3-[5-[[2-(7-methyl-6,7-dihydro-1H-indol-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide

C31H32N8O2S2 — CID 123872286

About 2-(1H-indol-3-yl)-N-[5-[3-[5-[[2-(7-methyl-6,7-dihydro-1H-indol-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide

2-(1H-indol-3-yl)-N-[5-[3-[5-[[2-(7-methyl-6,7-dihydro-1H-indol-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 123872286) has the molecular formula C31H32N8O2S2 and a molecular weight of 612.79 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-N-[5-[3-[5-[[2-(7-methyl-6,7-dihydro-1H-indol-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(1H-indol-3-yl)-N-[5-[3-[5-[[2-(7-methyl-6,7-dihydro-1H-indol-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 123872286
• Molecular Formula: C31H32N8O2S2
• Molecular Weight: 612.79 g/mol
• Exact Mass: 612.21
• IUPAC Name: 2-(1H-indol-3-yl)-N-[5-[3-[5-[[2-(7-methyl-6,7-dihydro-1H-indol-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: CC1CC=Cc2c(CC(=O)Nc3nnc(C4CCCC(c5nnc(NC(=O)Cc6c[nH]c7ccccc67)s5)C4)s3)c[nH]c21
• InChI: InChI=1S/C31H32N8O2S2/c1-17-6-4-10-23-21(16-33-27(17)23)14-26(41)35-31-39-37-29(43-31)19-8-5-7-18(12-19)28-36-38-30(42-28)34-25(40)13-20-15-32-24-11-3-2-9-22(20)24/h2-4,9-11,15-19,32-33H,5-8,12-14H2,1H3,(H,34,38,40)(H,35,39,41)
• InChIKey: NNXLMKUTHRRZLI-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 141.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.79
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-N-[5-[3-[5-[[2-(7-methyl-6,7-dihydro-1H-indol-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-(1H-indol-3-yl)-N-[5-[3-[5-[[2-(7-methyl-6,7-dihydro-1H-indol-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 123872286) is 2-(1H-indol-3-yl)-N-[5-[3-[5-[[2-(7-methyl-6,7-dihydro-1H-indol-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for 2-(1H-indol-3-yl)-N-[5-[3-[5-[[2-(7-methyl-6,7-dihydro-1H-indol-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for 2-(1H-indol-3-yl)-N-[5-[3-[5-[[2-(7-methyl-6,7-dihydro-1H-indol-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is CC1CC=Cc2c(CC(=O)Nc3nnc(C4CCCC(c5nnc(NC(=O)Cc6c[nH]c7ccccc67)s5)C4)s3)c[nH]c21.

What is the InChIKey of 2-(1H-indol-3-yl)-N-[5-[3-[5-[[2-(7-methyl-6,7-dihydro-1H-indol-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is NNXLMKUTHRRZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N8O2S2/c1-17-6-4-10-23-21(16-33-27(17)23)14-26(41)35-31-39-37-29(43-31)19-8-5-7-18(12-19)28-36-38-30(42-28)34-25(40)13-20-15-32-24-11-3-2-9-22(20)24/h2-4,9-11,15-19,32-33H,5-8,12-14H2,1H3,(H,34,38,40)(H,35,39,41).

What are the key properties of 2-(1H-indol-3-yl)-N-[5-[3-[5-[[2-(7-methyl-6,7-dihydro-1H-indol-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?

2-(1H-indol-3-yl)-N-[5-[3-[5-[[2-(7-methyl-6,7-dihydro-1H-indol-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 612.79 g/mol, XLogP of 6.52, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-indol-3-yl)-N-[5-[3-[5-[[2-(7-methyl-6,7-dihydro-1H-indol-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 123872286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).