[4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-3-methoxyphenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone

C27H25FN4O3S — CID 4035009

About [4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-3-methoxyphenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone

[4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-3-methoxyphenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 4035009) has the molecular formula C27H25FN4O3S and a molecular weight of 504.59 g/mol. Its IUPAC name is [4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-3-methoxyphenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-3-methoxyphenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
• PubChem CID: 4035009
• Molecular Formula: C27H25FN4O3S
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.16
• IUPAC Name: [4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-3-methoxyphenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
• SMILES: COc1cc(C(=O)N2CCN(c3ccccc3F)CC2)ccc1Oc1nc(Cc2ccccc2)ns1
• InChI: InChI=1S/C27H25FN4O3S/c1-34-24-18-20(26(33)32-15-13-31(14-16-32)22-10-6-5-9-21(22)28)11-12-23(24)35-27-29-25(30-36-27)17-19-7-3-2-4-8-19/h2-12,18H,13-17H2,1H3
• InChIKey: WDROTYVGWCAOAG-UHFFFAOYSA-N
• XLogP: 5.03
• 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	504.59
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-3-methoxyphenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone (CID 4035009) is [4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-3-methoxyphenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone.

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

The canonical SMILES for [4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-3-methoxyphenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone is COc1cc(C(=O)N2CCN(c3ccccc3F)CC2)ccc1Oc1nc(Cc2ccccc2)ns1.

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

The InChIKey is WDROTYVGWCAOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O3S/c1-34-24-18-20(26(33)32-15-13-31(14-16-32)22-10-6-5-9-21(22)28)11-12-23(24)35-27-29-25(30-36-27)17-19-7-3-2-4-8-19/h2-12,18H,13-17H2,1H3.

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

[4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-3-methoxyphenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 504.59 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-3-methoxyphenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 4035009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).