N-[2-[4-[[3-[2-acetamido-2-(5-phenyl-1,3,4-thiadiazol-2-yl)ethyl]anilino]methyl]phenyl]-1-(5-quinolin-4-yl-1,3,4-thiadiazol-2-yl)ethyl]acetamide

C40H36N8O2S2 — CID 154988208

About N-[2-[4-[[3-[2-acetamido-2-(5-phenyl-1,3,4-thiadiazol-2-yl)ethyl]anilino]methyl]phenyl]-1-(5-quinolin-4-yl-1,3,4-thiadiazol-2-yl)ethyl]acetamide

N-[2-[4-[[3-[2-acetamido-2-(5-phenyl-1,3,4-thiadiazol-2-yl)ethyl]anilino]methyl]phenyl]-1-(5-quinolin-4-yl-1,3,4-thiadiazol-2-yl)ethyl]acetamide (PubChem CID 154988208) has the molecular formula C40H36N8O2S2 and a molecular weight of 724.92 g/mol. Its IUPAC name is N-[2-[4-[[3-[2-acetamido-2-(5-phenyl-1,3,4-thiadiazol-2-yl)ethyl]anilino]methyl]phenyl]-1-(5-quinolin-4-yl-1,3,4-thiadiazol-2-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[4-[[3-[2-acetamido-2-(5-phenyl-1,3,4-thiadiazol-2-yl)ethyl]anilino]methyl]phenyl]-1-(5-quinolin-4-yl-1,3,4-thiadiazol-2-yl)ethyl]acetamide
• PubChem CID: 154988208
• Molecular Formula: C40H36N8O2S2
• Molecular Weight: 724.92 g/mol
• Exact Mass: 724.24
• IUPAC Name: N-[2-[4-[[3-[2-acetamido-2-(5-phenyl-1,3,4-thiadiazol-2-yl)ethyl]anilino]methyl]phenyl]-1-(5-quinolin-4-yl-1,3,4-thiadiazol-2-yl)ethyl]acetamide
• SMILES: CC(=O)NC(Cc1cccc(NCc2ccc(CC(NC(C)=O)c3nnc(-c4ccnc5ccccc45)s3)cc2)c1)c1nnc(-c2ccccc2)s1
• InChI: InChI=1S/C40H36N8O2S2/c1-25(49)43-35(40-48-46-38(52-40)33-19-20-41-34-14-7-6-13-32(33)34)22-27-15-17-28(18-16-27)24-42-31-12-8-9-29(21-31)23-36(44-26(2)50)39-47-45-37(51-39)30-10-4-3-5-11-30/h3-21,35-36,42H,22-24H2,1-2H3,(H,43,49)(H,44,50)
• InChIKey: NOLMCLWATPLGBB-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 134.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.92
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[3-[2-acetamido-2-(5-phenyl-1,3,4-thiadiazol-2-yl)ethyl]anilino]methyl]phenyl]-1-(5-quinolin-4-yl-1,3,4-thiadiazol-2-yl)ethyl]acetamide?

The IUPAC name of N-[2-[4-[[3-[2-acetamido-2-(5-phenyl-1,3,4-thiadiazol-2-yl)ethyl]anilino]methyl]phenyl]-1-(5-quinolin-4-yl-1,3,4-thiadiazol-2-yl)ethyl]acetamide (CID 154988208) is N-[2-[4-[[3-[2-acetamido-2-(5-phenyl-1,3,4-thiadiazol-2-yl)ethyl]anilino]methyl]phenyl]-1-(5-quinolin-4-yl-1,3,4-thiadiazol-2-yl)ethyl]acetamide.

What is the SMILES notation for N-[2-[4-[[3-[2-acetamido-2-(5-phenyl-1,3,4-thiadiazol-2-yl)ethyl]anilino]methyl]phenyl]-1-(5-quinolin-4-yl-1,3,4-thiadiazol-2-yl)ethyl]acetamide?

The canonical SMILES for N-[2-[4-[[3-[2-acetamido-2-(5-phenyl-1,3,4-thiadiazol-2-yl)ethyl]anilino]methyl]phenyl]-1-(5-quinolin-4-yl-1,3,4-thiadiazol-2-yl)ethyl]acetamide is CC(=O)NC(Cc1cccc(NCc2ccc(CC(NC(C)=O)c3nnc(-c4ccnc5ccccc45)s3)cc2)c1)c1nnc(-c2ccccc2)s1.

What is the InChIKey of N-[2-[4-[[3-[2-acetamido-2-(5-phenyl-1,3,4-thiadiazol-2-yl)ethyl]anilino]methyl]phenyl]-1-(5-quinolin-4-yl-1,3,4-thiadiazol-2-yl)ethyl]acetamide?

The InChIKey is NOLMCLWATPLGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N8O2S2/c1-25(49)43-35(40-48-46-38(52-40)33-19-20-41-34-14-7-6-13-32(33)34)22-27-15-17-28(18-16-27)24-42-31-12-8-9-29(21-31)23-36(44-26(2)50)39-47-45-37(51-39)30-10-4-3-5-11-30/h3-21,35-36,42H,22-24H2,1-2H3,(H,43,49)(H,44,50).

What are the key properties of N-[2-[4-[[3-[2-acetamido-2-(5-phenyl-1,3,4-thiadiazol-2-yl)ethyl]anilino]methyl]phenyl]-1-(5-quinolin-4-yl-1,3,4-thiadiazol-2-yl)ethyl]acetamide?

N-[2-[4-[[3-[2-acetamido-2-(5-phenyl-1,3,4-thiadiazol-2-yl)ethyl]anilino]methyl]phenyl]-1-(5-quinolin-4-yl-1,3,4-thiadiazol-2-yl)ethyl]acetamide has a molecular weight of 724.92 g/mol, XLogP of 7.72, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[3-[2-acetamido-2-(5-phenyl-1,3,4-thiadiazol-2-yl)ethyl]anilino]methyl]phenyl]-1-(5-quinolin-4-yl-1,3,4-thiadiazol-2-yl)ethyl]acetamide is sourced from PubChem (CID 154988208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).