3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one

C30H33N5O2S — CID 4651685

About 3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one

3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one (PubChem CID 4651685) has the molecular formula C30H33N5O2S and a molecular weight of 527.69 g/mol. Its IUPAC name is 3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
• PubChem CID: 4651685
• Molecular Formula: C30H33N5O2S
• Molecular Weight: 527.69 g/mol
• Exact Mass: 527.24
• IUPAC Name: 3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
• SMILES: COc1ccccc1N1CCN(C(=O)CCN(Cc2ccccc2)c2nc(Cc3ccccc3)ns2)CC1
• InChI: InChI=1S/C30H33N5O2S/c1-37-27-15-9-8-14-26(27)33-18-20-34(21-19-33)29(36)16-17-35(23-25-12-6-3-7-13-25)30-31-28(32-38-30)22-24-10-4-2-5-11-24/h2-15H,16-23H2,1H3
• InChIKey: CIULNGCZWTXIQE-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 61.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.69
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one?

The IUPAC name of 3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one (CID 4651685) is 3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one.

What is the SMILES notation for 3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one?

The canonical SMILES for 3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one is COc1ccccc1N1CCN(C(=O)CCN(Cc2ccccc2)c2nc(Cc3ccccc3)ns2)CC1.

What is the InChIKey of 3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one?

The InChIKey is CIULNGCZWTXIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O2S/c1-37-27-15-9-8-14-26(27)33-18-20-34(21-19-33)29(36)16-17-35(23-25-12-6-3-7-13-25)30-31-28(32-38-30)22-24-10-4-2-5-11-24/h2-15H,16-23H2,1H3.

What are the key properties of 3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one?

3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 527.69 g/mol, XLogP of 4.88, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 4651685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).