[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[(2S)-2-(3-methoxyphenyl)-2-prop-2-enoxyethyl]piperazin-1-yl]methanone

C27H30ClN3O4 — CID 92771809

About [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[(2S)-2-(3-methoxyphenyl)-2-prop-2-enoxyethyl]piperazin-1-yl]methanone

[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[(2S)-2-(3-methoxyphenyl)-2-prop-2-enoxyethyl]piperazin-1-yl]methanone (PubChem CID 92771809) has the molecular formula C27H30ClN3O4 and a molecular weight of 496.01 g/mol. Its IUPAC name is [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[(2S)-2-(3-methoxyphenyl)-2-prop-2-enoxyethyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[(2S)-2-(3-methoxyphenyl)-2-prop-2-enoxyethyl]piperazin-1-yl]methanone
• PubChem CID: 92771809
• Molecular Formula: C27H30ClN3O4
• Molecular Weight: 496.01 g/mol
• Exact Mass: 495.19
• IUPAC Name: [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[(2S)-2-(3-methoxyphenyl)-2-prop-2-enoxyethyl]piperazin-1-yl]methanone
• SMILES: C=CCO[C@H](CN1CCN(C(=O)c2c(-c3ccccc3Cl)noc2C)CC1)c1cccc(OC)c1
• InChI: InChI=1S/C27H30ClN3O4/c1-4-16-34-24(20-8-7-9-21(17-20)33-3)18-30-12-14-31(15-13-30)27(32)25-19(2)35-29-26(25)22-10-5-6-11-23(22)28/h4-11,17,24H,1,12-16,18H2,2-3H3/t24-/m1/s1
• InChIKey: SDHJZNSZHDXGAQ-XMMPIXPASA-N
• XLogP: 5.01
• TPSA: 68.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.01
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[(2S)-2-(3-methoxyphenyl)-2-prop-2-enoxyethyl]piperazin-1-yl]methanone?

The IUPAC name of [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[(2S)-2-(3-methoxyphenyl)-2-prop-2-enoxyethyl]piperazin-1-yl]methanone (CID 92771809) is [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[(2S)-2-(3-methoxyphenyl)-2-prop-2-enoxyethyl]piperazin-1-yl]methanone.

What is the SMILES notation for [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[(2S)-2-(3-methoxyphenyl)-2-prop-2-enoxyethyl]piperazin-1-yl]methanone?

The canonical SMILES for [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[(2S)-2-(3-methoxyphenyl)-2-prop-2-enoxyethyl]piperazin-1-yl]methanone is C=CCO[C@H](CN1CCN(C(=O)c2c(-c3ccccc3Cl)noc2C)CC1)c1cccc(OC)c1.

What is the InChIKey of [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[(2S)-2-(3-methoxyphenyl)-2-prop-2-enoxyethyl]piperazin-1-yl]methanone?

The InChIKey is SDHJZNSZHDXGAQ-XMMPIXPASA-N. The full InChI is InChI=1S/C27H30ClN3O4/c1-4-16-34-24(20-8-7-9-21(17-20)33-3)18-30-12-14-31(15-13-30)27(32)25-19(2)35-29-26(25)22-10-5-6-11-23(22)28/h4-11,17,24H,1,12-16,18H2,2-3H3/t24-/m1/s1.

What are the key properties of [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[(2S)-2-(3-methoxyphenyl)-2-prop-2-enoxyethyl]piperazin-1-yl]methanone?

[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[(2S)-2-(3-methoxyphenyl)-2-prop-2-enoxyethyl]piperazin-1-yl]methanone has a molecular weight of 496.01 g/mol, XLogP of 5.01, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[(2S)-2-(3-methoxyphenyl)-2-prop-2-enoxyethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 92771809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).