[4-(4-methoxyphenyl)piperazin-1-yl]-[2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]methanone

C31H33N5O4S — CID 3821424

About [4-(4-methoxyphenyl)piperazin-1-yl]-[2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]methanone

[4-(4-methoxyphenyl)piperazin-1-yl]-[2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]methanone (PubChem CID 3821424) has the molecular formula C31H33N5O4S and a molecular weight of 571.70 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)piperazin-1-yl]-[2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]methanone.

Molecular Properties

• Compound Name: [4-(4-methoxyphenyl)piperazin-1-yl]-[2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]methanone
• PubChem CID: 3821424
• Molecular Formula: C31H33N5O4S
• Molecular Weight: 571.70 g/mol
• Exact Mass: 571.23
• IUPAC Name: [4-(4-methoxyphenyl)piperazin-1-yl]-[2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]methanone
• SMILES: COc1ccc(N2CCN(C(=O)c3csc(C4CCN(C(=O)c5c(-c6ccccc6)noc5C)CC4)n3)CC2)cc1
• InChI: InChI=1S/C31H33N5O4S/c1-21-27(28(33-40-21)22-6-4-3-5-7-22)31(38)35-14-12-23(13-15-35)29-32-26(20-41-29)30(37)36-18-16-34(17-19-36)24-8-10-25(39-2)11-9-24/h3-11,20,23H,12-19H2,1-2H3
• InChIKey: VNNNGRGSBWWVTM-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 92.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.70
LogP ≤ 5	5.10
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 [4-(4-methoxyphenyl)piperazin-1-yl]-[2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]methanone?

The IUPAC name of [4-(4-methoxyphenyl)piperazin-1-yl]-[2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]methanone (CID 3821424) is [4-(4-methoxyphenyl)piperazin-1-yl]-[2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]methanone.

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

The canonical SMILES for [4-(4-methoxyphenyl)piperazin-1-yl]-[2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]methanone is COc1ccc(N2CCN(C(=O)c3csc(C4CCN(C(=O)c5c(-c6ccccc6)noc5C)CC4)n3)CC2)cc1.

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

The InChIKey is VNNNGRGSBWWVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O4S/c1-21-27(28(33-40-21)22-6-4-3-5-7-22)31(38)35-14-12-23(13-15-35)29-32-26(20-41-29)30(37)36-18-16-34(17-19-36)24-8-10-25(39-2)11-9-24/h3-11,20,23H,12-19H2,1-2H3.

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

[4-(4-methoxyphenyl)piperazin-1-yl]-[2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]methanone has a molecular weight of 571.70 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-methoxyphenyl)piperazin-1-yl]-[2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 3821424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).