[2-methoxy-4-[3-[4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]prop-1-enyl]phenyl] acetate

C30H31N3O4S — CID 3727595

About [2-methoxy-4-[3-[4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]prop-1-enyl]phenyl] acetate

[2-methoxy-4-[3-[4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]prop-1-enyl]phenyl] acetate (PubChem CID 3727595) has the molecular formula C30H31N3O4S and a molecular weight of 529.66 g/mol. Its IUPAC name is [2-methoxy-4-[3-[4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]prop-1-enyl]phenyl] acetate.

Molecular Properties

• Compound Name: [2-methoxy-4-[3-[4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]prop-1-enyl]phenyl] acetate
• PubChem CID: 3727595
• Molecular Formula: C30H31N3O4S
• Molecular Weight: 529.66 g/mol
• Exact Mass: 529.20
• IUPAC Name: [2-methoxy-4-[3-[4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]prop-1-enyl]phenyl] acetate
• SMILES: COc1cc(C=CCN2CCC(c3nc(-c4c(-c5ccccc5)noc4C)cs3)CC2)ccc1OC(C)=O
• InChI: InChI=1S/C30H31N3O4S/c1-20-28(29(32-37-20)23-9-5-4-6-10-23)25-19-38-30(31-25)24-13-16-33(17-14-24)15-7-8-22-11-12-26(36-21(2)34)27(18-22)35-3/h4-12,18-19,24H,13-17H2,1-3H3
• InChIKey: UITISDUZVGTPJY-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 77.69 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.66
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[3-[4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]prop-1-enyl]phenyl] acetate?

The IUPAC name of [2-methoxy-4-[3-[4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]prop-1-enyl]phenyl] acetate (CID 3727595) is [2-methoxy-4-[3-[4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]prop-1-enyl]phenyl] acetate.

What is the SMILES notation for [2-methoxy-4-[3-[4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]prop-1-enyl]phenyl] acetate?

The canonical SMILES for [2-methoxy-4-[3-[4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]prop-1-enyl]phenyl] acetate is COc1cc(C=CCN2CCC(c3nc(-c4c(-c5ccccc5)noc4C)cs3)CC2)ccc1OC(C)=O.

What is the InChIKey of [2-methoxy-4-[3-[4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]prop-1-enyl]phenyl] acetate?

The InChIKey is UITISDUZVGTPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O4S/c1-20-28(29(32-37-20)23-9-5-4-6-10-23)25-19-38-30(31-25)24-13-16-33(17-14-24)15-7-8-22-11-12-26(36-21(2)34)27(18-22)35-3/h4-12,18-19,24H,13-17H2,1-3H3.

What are the key properties of [2-methoxy-4-[3-[4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]prop-1-enyl]phenyl] acetate?

[2-methoxy-4-[3-[4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]prop-1-enyl]phenyl] acetate has a molecular weight of 529.66 g/mol, XLogP of 6.60, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-4-[3-[4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]prop-1-enyl]phenyl] acetate is sourced from PubChem (CID 3727595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).