[4-(2-chlorophenyl)piperazin-1-yl]-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone

C27H25ClN4O3S — CID 3903383

About [4-(2-chlorophenyl)piperazin-1-yl]-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone

[4-(2-chlorophenyl)piperazin-1-yl]-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone (PubChem CID 3903383) has the molecular formula C27H25ClN4O3S and a molecular weight of 521.04 g/mol. Its IUPAC name is [4-(2-chlorophenyl)piperazin-1-yl]-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone.

Molecular Properties

• Compound Name: [4-(2-chlorophenyl)piperazin-1-yl]-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone
• PubChem CID: 3903383
• Molecular Formula: C27H25ClN4O3S
• Molecular Weight: 521.04 g/mol
• Exact Mass: 520.13
• IUPAC Name: [4-(2-chlorophenyl)piperazin-1-yl]-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone
• SMILES: COc1cccc(Cc2nsc(Oc3cccc(C(=O)N4CCN(c5ccccc5Cl)CC4)c3)n2)c1
• InChI: InChI=1S/C27H25ClN4O3S/c1-34-21-8-4-6-19(16-21)17-25-29-27(36-30-25)35-22-9-5-7-20(18-22)26(33)32-14-12-31(13-15-32)24-11-3-2-10-23(24)28/h2-11,16,18H,12-15,17H2,1H3
• InChIKey: QXAQLSKVRLBNPS-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 67.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.04
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [4-(2-chlorophenyl)piperazin-1-yl]-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone (CID 3903383) is [4-(2-chlorophenyl)piperazin-1-yl]-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone.

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

The canonical SMILES for [4-(2-chlorophenyl)piperazin-1-yl]-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone is COc1cccc(Cc2nsc(Oc3cccc(C(=O)N4CCN(c5ccccc5Cl)CC4)c3)n2)c1.

What is the InChIKey of [4-(2-chlorophenyl)piperazin-1-yl]-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone?

The InChIKey is QXAQLSKVRLBNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O3S/c1-34-21-8-4-6-19(16-21)17-25-29-27(36-30-25)35-22-9-5-7-20(18-22)26(33)32-14-12-31(13-15-32)24-11-3-2-10-23(24)28/h2-11,16,18H,12-15,17H2,1H3.

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

[4-(2-chlorophenyl)piperazin-1-yl]-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone has a molecular weight of 521.04 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-chlorophenyl)piperazin-1-yl]-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone is sourced from PubChem (CID 3903383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).