ethyl 3-[5-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]tetrazol-2-yl]propanoate

C25H30FN5O4S — CID 23138567

About ethyl 3-[5-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]tetrazol-2-yl]propanoate

ethyl 3-[5-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]tetrazol-2-yl]propanoate (PubChem CID 23138567) has the molecular formula C25H30FN5O4S and a molecular weight of 515.61 g/mol. Its IUPAC name is ethyl 3-[5-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]tetrazol-2-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[5-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]tetrazol-2-yl]propanoate
• PubChem CID: 23138567
• Molecular Formula: C25H30FN5O4S
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.20
• IUPAC Name: ethyl 3-[5-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]tetrazol-2-yl]propanoate
• SMILES: CCOC(=O)CCn1nnc(/C=C2\CN(C(C(=O)C3CC3)c3ccccc3F)CCC2SC(C)=O)n1
• InChI: InChI=1S/C25H30FN5O4S/c1-3-35-23(33)11-13-31-28-22(27-29-31)14-18-15-30(12-10-21(18)36-16(2)32)24(25(34)17-8-9-17)19-6-4-5-7-20(19)26/h4-7,14,17,21,24H,3,8-13,15H2,1-2H3/b18-14+
• InChIKey: XVGJNGDJPOGLDI-NBVRZTHBSA-N
• XLogP: 3.22
• TPSA: 107.28 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]tetrazol-2-yl]propanoate?

The IUPAC name of ethyl 3-[5-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]tetrazol-2-yl]propanoate (CID 23138567) is ethyl 3-[5-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]tetrazol-2-yl]propanoate.

What is the SMILES notation for ethyl 3-[5-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]tetrazol-2-yl]propanoate?

The canonical SMILES for ethyl 3-[5-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]tetrazol-2-yl]propanoate is CCOC(=O)CCn1nnc(/C=C2\CN(C(C(=O)C3CC3)c3ccccc3F)CCC2SC(C)=O)n1.

What is the InChIKey of ethyl 3-[5-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]tetrazol-2-yl]propanoate?

The InChIKey is XVGJNGDJPOGLDI-NBVRZTHBSA-N. The full InChI is InChI=1S/C25H30FN5O4S/c1-3-35-23(33)11-13-31-28-22(27-29-31)14-18-15-30(12-10-21(18)36-16(2)32)24(25(34)17-8-9-17)19-6-4-5-7-20(19)26/h4-7,14,17,21,24H,3,8-13,15H2,1-2H3/b18-14+.

What are the key properties of ethyl 3-[5-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]tetrazol-2-yl]propanoate?

ethyl 3-[5-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]tetrazol-2-yl]propanoate has a molecular weight of 515.61 g/mol, XLogP of 3.22, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[5-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]tetrazol-2-yl]propanoate is sourced from PubChem (CID 23138567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).