ethyl 2-[5-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]imidazol-1-yl]acetate

C24H28FN3O3S — CID 74020460

About ethyl 2-[5-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]imidazol-1-yl]acetate

ethyl 2-[5-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]imidazol-1-yl]acetate (PubChem CID 74020460) has the molecular formula C24H28FN3O3S and a molecular weight of 457.57 g/mol. Its IUPAC name is ethyl 2-[5-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]imidazol-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[5-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]imidazol-1-yl]acetate
• PubChem CID: 74020460
• Molecular Formula: C24H28FN3O3S
• Molecular Weight: 457.57 g/mol
• Exact Mass: 457.18
• IUPAC Name: ethyl 2-[5-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]imidazol-1-yl]acetate
• SMILES: CCOC(=O)Cn1cncc1C=C1CN(C(C(=O)C2CC2)c2ccccc2F)CCC1S
• InChI: InChI=1S/C24H28FN3O3S/c1-2-31-22(29)14-28-15-26-12-18(28)11-17-13-27(10-9-21(17)32)23(24(30)16-7-8-16)19-5-3-4-6-20(19)25/h3-6,11-12,15-16,21,23,32H,2,7-10,13-14H2,1H3
• InChIKey: SAENHLNGHCOBSV-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 64.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.57
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]imidazol-1-yl]acetate?

The IUPAC name of ethyl 2-[5-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]imidazol-1-yl]acetate (CID 74020460) is ethyl 2-[5-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]imidazol-1-yl]acetate.

What is the SMILES notation for ethyl 2-[5-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]imidazol-1-yl]acetate?

The canonical SMILES for ethyl 2-[5-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]imidazol-1-yl]acetate is CCOC(=O)Cn1cncc1C=C1CN(C(C(=O)C2CC2)c2ccccc2F)CCC1S.

What is the InChIKey of ethyl 2-[5-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]imidazol-1-yl]acetate?

The InChIKey is SAENHLNGHCOBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O3S/c1-2-31-22(29)14-28-15-26-12-18(28)11-17-13-27(10-9-21(17)32)23(24(30)16-7-8-16)19-5-3-4-6-20(19)25/h3-6,11-12,15-16,21,23,32H,2,7-10,13-14H2,1H3.

What are the key properties of ethyl 2-[5-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]imidazol-1-yl]acetate?

ethyl 2-[5-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]imidazol-1-yl]acetate has a molecular weight of 457.57 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]imidazol-1-yl]acetate is sourced from PubChem (CID 74020460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).