5-[3-[(3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-(4-methyl-1,3-oxazol-2-yl)but-1-ynyl]phenyl]-3-methyl-1,2,4-oxadiazole

C29H29N3O4 — CID 70065651

About 5-[3-[(3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-(4-methyl-1,3-oxazol-2-yl)but-1-ynyl]phenyl]-3-methyl-1,2,4-oxadiazole

5-[3-[(3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-(4-methyl-1,3-oxazol-2-yl)but-1-ynyl]phenyl]-3-methyl-1,2,4-oxadiazole (PubChem CID 70065651) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is 5-[3-[(3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-(4-methyl-1,3-oxazol-2-yl)but-1-ynyl]phenyl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-[3-[(3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-(4-methyl-1,3-oxazol-2-yl)but-1-ynyl]phenyl]-3-methyl-1,2,4-oxadiazole
• PubChem CID: 70065651
• Molecular Formula: C29H29N3O4
• Molecular Weight: 483.57 g/mol
• Exact Mass: 483.22
• IUPAC Name: 5-[3-[(3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-(4-methyl-1,3-oxazol-2-yl)but-1-ynyl]phenyl]-3-methyl-1,2,4-oxadiazole
• SMILES: COc1ccc([C@@H](C#Cc2cccc(-c3nc(C)no3)c2)Cc2nc(C)co2)cc1OC1CCCC1
• InChI: InChI=1S/C29H29N3O4/c1-19-18-34-28(30-19)17-23(12-11-21-7-6-8-24(15-21)29-31-20(2)32-36-29)22-13-14-26(33-3)27(16-22)35-25-9-4-5-10-25/h6-8,13-16,18,23,25H,4-5,9-10,17H2,1-3H3/t23-/m0/s1
• InChIKey: AKKFZEAKABRRHG-QHCPKHFHSA-N
• XLogP: 6.05
• TPSA: 83.41 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.57
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-(4-methyl-1,3-oxazol-2-yl)but-1-ynyl]phenyl]-3-methyl-1,2,4-oxadiazole?

The IUPAC name of 5-[3-[(3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-(4-methyl-1,3-oxazol-2-yl)but-1-ynyl]phenyl]-3-methyl-1,2,4-oxadiazole (CID 70065651) is 5-[3-[(3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-(4-methyl-1,3-oxazol-2-yl)but-1-ynyl]phenyl]-3-methyl-1,2,4-oxadiazole.

What is the SMILES notation for 5-[3-[(3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-(4-methyl-1,3-oxazol-2-yl)but-1-ynyl]phenyl]-3-methyl-1,2,4-oxadiazole?

The canonical SMILES for 5-[3-[(3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-(4-methyl-1,3-oxazol-2-yl)but-1-ynyl]phenyl]-3-methyl-1,2,4-oxadiazole is COc1ccc([C@@H](C#Cc2cccc(-c3nc(C)no3)c2)Cc2nc(C)co2)cc1OC1CCCC1.

What is the InChIKey of 5-[3-[(3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-(4-methyl-1,3-oxazol-2-yl)but-1-ynyl]phenyl]-3-methyl-1,2,4-oxadiazole?

The InChIKey is AKKFZEAKABRRHG-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-19-18-34-28(30-19)17-23(12-11-21-7-6-8-24(15-21)29-31-20(2)32-36-29)22-13-14-26(33-3)27(16-22)35-25-9-4-5-10-25/h6-8,13-16,18,23,25H,4-5,9-10,17H2,1-3H3/t23-/m0/s1.

What are the key properties of 5-[3-[(3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-(4-methyl-1,3-oxazol-2-yl)but-1-ynyl]phenyl]-3-methyl-1,2,4-oxadiazole?

5-[3-[(3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-(4-methyl-1,3-oxazol-2-yl)but-1-ynyl]phenyl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 483.57 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-(4-methyl-1,3-oxazol-2-yl)but-1-ynyl]phenyl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 70065651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).