ethyl 2-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl-propan-2-ylamino]acetate

C25H35FN2O3S — CID 91275518

About ethyl 2-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl-propan-2-ylamino]acetate

ethyl 2-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl-propan-2-ylamino]acetate (PubChem CID 91275518) has the molecular formula C25H35FN2O3S and a molecular weight of 462.63 g/mol. Its IUPAC name is ethyl 2-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl-propan-2-ylamino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl-propan-2-ylamino]acetate
• PubChem CID: 91275518
• Molecular Formula: C25H35FN2O3S
• Molecular Weight: 462.63 g/mol
• Exact Mass: 462.24
• IUPAC Name: ethyl 2-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl-propan-2-ylamino]acetate
• SMILES: CCOC(=O)CN(CC=C1CN(C(C(=O)C2CC2)c2ccccc2F)CCC1S)C(C)C
• InChI: InChI=1S/C25H35FN2O3S/c1-4-31-23(29)16-27(17(2)3)13-11-19-15-28(14-12-22(19)32)24(25(30)18-9-10-18)20-7-5-6-8-21(20)26/h5-8,11,17-18,22,24,32H,4,9-10,12-16H2,1-3H3
• InChIKey: LEJKACILFBIEIV-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 49.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.63
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl-propan-2-ylamino]acetate?

The IUPAC name of ethyl 2-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl-propan-2-ylamino]acetate (CID 91275518) is ethyl 2-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl-propan-2-ylamino]acetate.

What is the SMILES notation for ethyl 2-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl-propan-2-ylamino]acetate?

The canonical SMILES for ethyl 2-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl-propan-2-ylamino]acetate is CCOC(=O)CN(CC=C1CN(C(C(=O)C2CC2)c2ccccc2F)CCC1S)C(C)C.

What is the InChIKey of ethyl 2-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl-propan-2-ylamino]acetate?

The InChIKey is LEJKACILFBIEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN2O3S/c1-4-31-23(29)16-27(17(2)3)13-11-19-15-28(14-12-22(19)32)24(25(30)18-9-10-18)20-7-5-6-8-21(20)26/h5-8,11,17-18,22,24,32H,4,9-10,12-16H2,1-3H3.

What are the key properties of ethyl 2-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl-propan-2-ylamino]acetate?

ethyl 2-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl-propan-2-ylamino]acetate has a molecular weight of 462.63 g/mol, XLogP of 4.05, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl-propan-2-ylamino]acetate is sourced from PubChem (CID 91275518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).