N-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-2-phenylbutanamide

C26H33N5OS — CID 3418372

About N-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-2-phenylbutanamide

N-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-2-phenylbutanamide (PubChem CID 3418372) has the molecular formula C26H33N5OS and a molecular weight of 463.65 g/mol. Its IUPAC name is N-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-2-phenylbutanamide.

Molecular Properties

• Compound Name: N-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-2-phenylbutanamide
• PubChem CID: 3418372
• Molecular Formula: C26H33N5OS
• Molecular Weight: 463.65 g/mol
• Exact Mass: 463.24
• IUPAC Name: N-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-2-phenylbutanamide
• SMILES: CCC(C(=O)NCCN1CCN(c2nc(Cc3ccc(C)cc3)ns2)CC1)c1ccccc1
• InChI: InChI=1S/C26H33N5OS/c1-3-23(22-7-5-4-6-8-22)25(32)27-13-14-30-15-17-31(18-16-30)26-28-24(29-33-26)19-21-11-9-20(2)10-12-21/h4-12,23H,3,13-19H2,1-2H3,(H,27,32)
• InChIKey: ONFRKOYHSRZROQ-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.65
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-2-phenylbutanamide?

The IUPAC name of N-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-2-phenylbutanamide (CID 3418372) is N-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-2-phenylbutanamide.

What is the SMILES notation for N-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-2-phenylbutanamide?

The canonical SMILES for N-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-2-phenylbutanamide is CCC(C(=O)NCCN1CCN(c2nc(Cc3ccc(C)cc3)ns2)CC1)c1ccccc1.

What is the InChIKey of N-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-2-phenylbutanamide?

The InChIKey is ONFRKOYHSRZROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5OS/c1-3-23(22-7-5-4-6-8-22)25(32)27-13-14-30-15-17-31(18-16-30)26-28-24(29-33-26)19-21-11-9-20(2)10-12-21/h4-12,23H,3,13-19H2,1-2H3,(H,27,32).

What are the key properties of N-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-2-phenylbutanamide?

N-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-2-phenylbutanamide has a molecular weight of 463.65 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-2-phenylbutanamide is sourced from PubChem (CID 3418372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).