1-(5-chlorothiophen-2-yl)-3-[3-[2-cyclopentyloxy-4-(pyrrolidine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propan-1-one

C26H30ClN3O3S — CID 160650851

About 1-(5-chlorothiophen-2-yl)-3-[3-[2-cyclopentyloxy-4-(pyrrolidine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propan-1-one

1-(5-chlorothiophen-2-yl)-3-[3-[2-cyclopentyloxy-4-(pyrrolidine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propan-1-one (PubChem CID 160650851) has the molecular formula C26H30ClN3O3S and a molecular weight of 500.06 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-3-[3-[2-cyclopentyloxy-4-(pyrrolidine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)-3-[3-[2-cyclopentyloxy-4-(pyrrolidine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propan-1-one
• PubChem CID: 160650851
• Molecular Formula: C26H30ClN3O3S
• Molecular Weight: 500.06 g/mol
• Exact Mass: 499.17
• IUPAC Name: 1-(5-chlorothiophen-2-yl)-3-[3-[2-cyclopentyloxy-4-(pyrrolidine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propan-1-one
• SMILES: [H]/N=C(/c1ccc(C2=NOC(CCC(=O)c3ccc(Cl)s3)C2)c(OC2CCCC2)c1)N1CCCC1
• InChI: InChI=1S/C26H30ClN3O3S/c27-25-12-11-24(34-25)22(31)10-8-19-16-21(29-33-19)20-9-7-17(26(28)30-13-3-4-14-30)15-23(20)32-18-5-1-2-6-18/h7,9,11-12,15,18-19,28H,1-6,8,10,13-14,16H2/b28-26-
• InChIKey: RKJXUJICXFJWEK-SGEDCAFJSA-N
• XLogP: 6.30
• TPSA: 74.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.06
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-3-[3-[2-cyclopentyloxy-4-(pyrrolidine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propan-1-one?

The IUPAC name of 1-(5-chlorothiophen-2-yl)-3-[3-[2-cyclopentyloxy-4-(pyrrolidine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propan-1-one (CID 160650851) is 1-(5-chlorothiophen-2-yl)-3-[3-[2-cyclopentyloxy-4-(pyrrolidine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propan-1-one.

What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-3-[3-[2-cyclopentyloxy-4-(pyrrolidine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propan-1-one?

The canonical SMILES for 1-(5-chlorothiophen-2-yl)-3-[3-[2-cyclopentyloxy-4-(pyrrolidine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propan-1-one is [H]/N=C(/c1ccc(C2=NOC(CCC(=O)c3ccc(Cl)s3)C2)c(OC2CCCC2)c1)N1CCCC1.

What is the InChIKey of 1-(5-chlorothiophen-2-yl)-3-[3-[2-cyclopentyloxy-4-(pyrrolidine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propan-1-one?

The InChIKey is RKJXUJICXFJWEK-SGEDCAFJSA-N. The full InChI is InChI=1S/C26H30ClN3O3S/c27-25-12-11-24(34-25)22(31)10-8-19-16-21(29-33-19)20-9-7-17(26(28)30-13-3-4-14-30)15-23(20)32-18-5-1-2-6-18/h7,9,11-12,15,18-19,28H,1-6,8,10,13-14,16H2/b28-26-.

What are the key properties of 1-(5-chlorothiophen-2-yl)-3-[3-[2-cyclopentyloxy-4-(pyrrolidine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propan-1-one?

1-(5-chlorothiophen-2-yl)-3-[3-[2-cyclopentyloxy-4-(pyrrolidine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propan-1-one has a molecular weight of 500.06 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chlorothiophen-2-yl)-3-[3-[2-cyclopentyloxy-4-(pyrrolidine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propan-1-one is sourced from PubChem (CID 160650851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).