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

C27H33N5O3S — CID 4255190

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

[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 4255190) has the molecular formula C27H33N5O3S and a molecular weight of 507.66 g/mol. Its IUPAC name is [1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
• PubChem CID: 4255190
• Molecular Formula: C27H33N5O3S
• Molecular Weight: 507.66 g/mol
• Exact Mass: 507.23
• IUPAC Name: [1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
• SMILES: COc1ccc(N2CCN(C(=O)C3CCCN(c4nc(Cc5cccc(OC)c5)ns4)C3)CC2)cc1
• InChI: InChI=1S/C27H33N5O3S/c1-34-23-10-8-22(9-11-23)30-13-15-31(16-14-30)26(33)21-6-4-12-32(19-21)27-28-25(29-36-27)18-20-5-3-7-24(17-20)35-2/h3,5,7-11,17,21H,4,6,12-16,18-19H2,1-2H3
• InChIKey: FZQUFBULXOVCLY-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 71.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.66
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (CID 4255190) is [1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

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

The canonical SMILES for [1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is COc1ccc(N2CCN(C(=O)C3CCCN(c4nc(Cc5cccc(OC)c5)ns4)C3)CC2)cc1.

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

The InChIKey is FZQUFBULXOVCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3S/c1-34-23-10-8-22(9-11-23)30-13-15-31(16-14-30)26(33)21-6-4-12-32(19-21)27-28-25(29-36-27)18-20-5-3-7-24(17-20)35-2/h3,5,7-11,17,21H,4,6,12-16,18-19H2,1-2H3.

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

[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 507.66 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 4255190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).