ethyl 2-[4-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]imidazol-1-yl]acetate

C26H30FN3O4S — CID 87567779

IUPACethyl 2-[4-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]imidazol-1-yl]acetate
SMILESCCOC(=O)Cn1cnc(/C=C2/CN(C(C(=O)C3CC3)c3ccccc3F)CCC2SC(C)=O)c1
InChIInChI=1S/C26H30FN3O4S/c1-3-34-24(32)15-29-14-20(28-16-29)12-19-13-30(11-10-23(19)35-17(2)31)25(26(33)18-8-9-18)21-6-4-5-7-22(21)27/h4-7,12,14,16,18,23,25H,3,8-11,13,15H2,1-2H3/b19-12-
InChIKeyOCZPAYNTSBIMLX-UNOMPAQXSA-N
MW499.61 g/mol
LogP4.04
Rot. Bonds9

About ethyl 2-[4-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]imidazol-1-yl]acetate

ethyl 2-[4-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]imidazol-1-yl]acetate (PubChem CID 87567779) has the molecular formula C26H30FN3O4S and a molecular weight of 499.61 g/mol. Its IUPAC name is ethyl 2-[4-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]imidazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]imidazol-1-yl]acetate
PubChem CID87567779
Molecular FormulaC26H30FN3O4S
Molecular Weight499.61 g/mol
Exact Mass499.19
IUPAC Nameethyl 2-[4-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]imidazol-1-yl]acetate
SMILESCCOC(=O)Cn1cnc(/C=C2/CN(C(C(=O)C3CC3)c3ccccc3F)CCC2SC(C)=O)c1
InChIInChI=1S/C26H30FN3O4S/c1-3-34-24(32)15-29-14-20(28-16-29)12-19-13-30(11-10-23(19)35-17(2)31)25(26(33)18-8-9-18)21-6-4-5-7-22(21)27/h4-7,12,14,16,18,23,25H,3,8-11,13,15H2,1-2H3/b19-12-
InChIKeyOCZPAYNTSBIMLX-UNOMPAQXSA-N
XLogP4.04
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]imidazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]imidazol-1-yl]acetate (CID 87567779) is ethyl 2-[4-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]imidazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]imidazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]imidazol-1-yl]acetate is CCOC(=O)Cn1cnc(/C=C2/CN(C(C(=O)C3CC3)c3ccccc3F)CCC2SC(C)=O)c1.
What is the InChIKey of ethyl 2-[4-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]imidazol-1-yl]acetate?
The InChIKey is OCZPAYNTSBIMLX-UNOMPAQXSA-N. The full InChI is InChI=1S/C26H30FN3O4S/c1-3-34-24(32)15-29-14-20(28-16-29)12-19-13-30(11-10-23(19)35-17(2)31)25(26(33)18-8-9-18)21-6-4-5-7-22(21)27/h4-7,12,14,16,18,23,25H,3,8-11,13,15H2,1-2H3/b19-12-.
What are the key properties of ethyl 2-[4-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]imidazol-1-yl]acetate?
ethyl 2-[4-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]imidazol-1-yl]acetate has a molecular weight of 499.61 g/mol, XLogP of 4.04, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]imidazol-1-yl]acetate is sourced from PubChem (CID 87567779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).