[4-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-[(3R)-3-phenyloxiran-2-yl]methanone

C30H27NO3S — CID 170585384

About [4-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-[(3R)-3-phenyloxiran-2-yl]methanone

[4-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-[(3R)-3-phenyloxiran-2-yl]methanone (PubChem CID 170585384) has the molecular formula C30H27NO3S and a molecular weight of 481.62 g/mol. Its IUPAC name is [4-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-[(3R)-3-phenyloxiran-2-yl]methanone.

Molecular Properties

• Compound Name: [4-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-[(3R)-3-phenyloxiran-2-yl]methanone
• PubChem CID: 170585384
• Molecular Formula: C30H27NO3S
• Molecular Weight: 481.62 g/mol
• Exact Mass: 481.17
• IUPAC Name: [4-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-[(3R)-3-phenyloxiran-2-yl]methanone
• SMILES: Cc1noc(C)c1C1=C(c2cc(-c3ccc(C(=O)C4O[C@@H]4c4ccccc4)cc3)sc2C)CCC1
• InChI: InChI=1S/C30H27NO3S/c1-17-27(18(2)34-31-17)24-11-7-10-23(24)25-16-26(35-19(25)3)20-12-14-21(15-13-20)28(32)30-29(33-30)22-8-5-4-6-9-22/h4-6,8-9,12-16,29-30H,7,10-11H2,1-3H3/t29-,30?/m1/s1
• InChIKey: IADFXZAETSHYRL-IDCGIGBZSA-N
• XLogP: 7.75
• TPSA: 55.63 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.62
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-[(3R)-3-phenyloxiran-2-yl]methanone?

The IUPAC name of [4-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-[(3R)-3-phenyloxiran-2-yl]methanone (CID 170585384) is [4-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-[(3R)-3-phenyloxiran-2-yl]methanone.

What is the SMILES notation for [4-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-[(3R)-3-phenyloxiran-2-yl]methanone?

The canonical SMILES for [4-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-[(3R)-3-phenyloxiran-2-yl]methanone is Cc1noc(C)c1C1=C(c2cc(-c3ccc(C(=O)C4O[C@@H]4c4ccccc4)cc3)sc2C)CCC1.

What is the InChIKey of [4-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-[(3R)-3-phenyloxiran-2-yl]methanone?

The InChIKey is IADFXZAETSHYRL-IDCGIGBZSA-N. The full InChI is InChI=1S/C30H27NO3S/c1-17-27(18(2)34-31-17)24-11-7-10-23(24)25-16-26(35-19(25)3)20-12-14-21(15-13-20)28(32)30-29(33-30)22-8-5-4-6-9-22/h4-6,8-9,12-16,29-30H,7,10-11H2,1-3H3/t29-,30?/m1/s1.

What are the key properties of [4-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-[(3R)-3-phenyloxiran-2-yl]methanone?

[4-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-[(3R)-3-phenyloxiran-2-yl]methanone has a molecular weight of 481.62 g/mol, XLogP of 7.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-[(3R)-3-phenyloxiran-2-yl]methanone is sourced from PubChem (CID 170585384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).