[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone

C28H32ClN5OS — CID 4300555

About [1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone

[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone (PubChem CID 4300555) has the molecular formula C28H32ClN5OS and a molecular weight of 522.12 g/mol. Its IUPAC name is [1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
• PubChem CID: 4300555
• Molecular Formula: C28H32ClN5OS
• Molecular Weight: 522.12 g/mol
• Exact Mass: 521.20
• IUPAC Name: [1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
• SMILES: O=C(C1CCN(c2nc(Cc3ccc(Cl)cc3)ns2)CC1)N1CCN(CC=Cc2ccccc2)CC1
• InChI: InChI=1S/C28H32ClN5OS/c29-25-10-8-23(9-11-25)21-26-30-28(36-31-26)34-15-12-24(13-16-34)27(35)33-19-17-32(18-20-33)14-4-7-22-5-2-1-3-6-22/h1-11,24H,12-21H2
• InChIKey: PTHYPMJAUZBGBY-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 52.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.12
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone?

The IUPAC name of [1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone (CID 4300555) is [1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone.

What is the SMILES notation for [1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone?

The canonical SMILES for [1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone is O=C(C1CCN(c2nc(Cc3ccc(Cl)cc3)ns2)CC1)N1CCN(CC=Cc2ccccc2)CC1.

What is the InChIKey of [1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone?

The InChIKey is PTHYPMJAUZBGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN5OS/c29-25-10-8-23(9-11-25)21-26-30-28(36-31-26)34-15-12-24(13-16-34)27(35)33-19-17-32(18-20-33)14-4-7-22-5-2-1-3-6-22/h1-11,24H,12-21H2.

What are the key properties of [1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone?

[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone has a molecular weight of 522.12 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone is sourced from PubChem (CID 4300555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).