N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-formyl-2,6-dihydro-1,3,4-oxadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide

C30H33N3O5S — CID 174474495

About N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-formyl-2,6-dihydro-1,3,4-oxadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide

N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-formyl-2,6-dihydro-1,3,4-oxadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide (PubChem CID 174474495) has the molecular formula C30H33N3O5S and a molecular weight of 547.68 g/mol. Its IUPAC name is N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-formyl-2,6-dihydro-1,3,4-oxadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-formyl-2,6-dihydro-1,3,4-oxadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide
• PubChem CID: 174474495
• Molecular Formula: C30H33N3O5S
• Molecular Weight: 547.68 g/mol
• Exact Mass: 547.21
• IUPAC Name: N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-formyl-2,6-dihydro-1,3,4-oxadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide
• SMILES: CCC1OC(C=O)N(Cc2ccc(NC(=O)c3cccs3)cc2)N=C1c1ccc(OC)c(OC2CCCC2)c1
• InChI: InChI=1S/C30H33N3O5S/c1-3-24-29(21-12-15-25(36-2)26(17-21)37-23-7-4-5-8-23)32-33(28(19-34)38-24)18-20-10-13-22(14-11-20)31-30(35)27-9-6-16-39-27/h6,9-17,19,23-24,28H,3-5,7-8,18H2,1-2H3,(H,31,35)
• InChIKey: VASOVUSBVFUUPT-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.68
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-formyl-2,6-dihydro-1,3,4-oxadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide?

The IUPAC name of N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-formyl-2,6-dihydro-1,3,4-oxadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide (CID 174474495) is N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-formyl-2,6-dihydro-1,3,4-oxadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-formyl-2,6-dihydro-1,3,4-oxadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide?

The canonical SMILES for N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-formyl-2,6-dihydro-1,3,4-oxadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide is CCC1OC(C=O)N(Cc2ccc(NC(=O)c3cccs3)cc2)N=C1c1ccc(OC)c(OC2CCCC2)c1.

What is the InChIKey of N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-formyl-2,6-dihydro-1,3,4-oxadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide?

The InChIKey is VASOVUSBVFUUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O5S/c1-3-24-29(21-12-15-25(36-2)26(17-21)37-23-7-4-5-8-23)32-33(28(19-34)38-24)18-20-10-13-22(14-11-20)31-30(35)27-9-6-16-39-27/h6,9-17,19,23-24,28H,3-5,7-8,18H2,1-2H3,(H,31,35).

What are the key properties of N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-formyl-2,6-dihydro-1,3,4-oxadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide?

N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-formyl-2,6-dihydro-1,3,4-oxadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide has a molecular weight of 547.68 g/mol, XLogP of 5.87, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-formyl-2,6-dihydro-1,3,4-oxadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 174474495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).