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

C26H31FN4O4S — CID 23139063

IUPACethyl 3-[4-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-2-yl]propanoate
SMILESCCOC(=O)CCn1ncc(/C=C2\CN(C(C(=O)C3CC3)c3ccccc3F)CCC2SC(C)=O)n1
InChIInChI=1S/C26H31FN4O4S/c1-3-35-24(33)11-13-31-28-15-20(29-31)14-19-16-30(12-10-23(19)36-17(2)32)25(26(34)18-8-9-18)21-6-4-5-7-22(21)27/h4-7,14-15,18,23,25H,3,8-13,16H2,1-2H3/b19-14+
InChIKeyCWOOIXGIBUHFDC-XMHGGMMESA-N
MW514.62 g/mol
LogP3.83
Rot. Bonds10

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

ethyl 3-[4-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-2-yl]propanoate (PubChem CID 23139063) has the molecular formula C26H31FN4O4S and a molecular weight of 514.62 g/mol. Its IUPAC name is ethyl 3-[4-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-2-yl]propanoate
PubChem CID23139063
Molecular FormulaC26H31FN4O4S
Molecular Weight514.62 g/mol
Exact Mass514.21
IUPAC Nameethyl 3-[4-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-2-yl]propanoate
SMILESCCOC(=O)CCn1ncc(/C=C2\CN(C(C(=O)C3CC3)c3ccccc3F)CCC2SC(C)=O)n1
InChIInChI=1S/C26H31FN4O4S/c1-3-35-24(33)11-13-31-28-15-20(29-31)14-19-16-30(12-10-23(19)36-17(2)32)25(26(34)18-8-9-18)21-6-4-5-7-22(21)27/h4-7,14-15,18,23,25H,3,8-13,16H2,1-2H3/b19-14+
InChIKeyCWOOIXGIBUHFDC-XMHGGMMESA-N
XLogP3.83
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 3-[4-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-2-yl]propanoate?
The IUPAC name of ethyl 3-[4-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-2-yl]propanoate (CID 23139063) is ethyl 3-[4-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-2-yl]propanoate?
The canonical SMILES for ethyl 3-[4-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-2-yl]propanoate is CCOC(=O)CCn1ncc(/C=C2\CN(C(C(=O)C3CC3)c3ccccc3F)CCC2SC(C)=O)n1.
What is the InChIKey of ethyl 3-[4-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-2-yl]propanoate?
The InChIKey is CWOOIXGIBUHFDC-XMHGGMMESA-N. The full InChI is InChI=1S/C26H31FN4O4S/c1-3-35-24(33)11-13-31-28-15-20(29-31)14-19-16-30(12-10-23(19)36-17(2)32)25(26(34)18-8-9-18)21-6-4-5-7-22(21)27/h4-7,14-15,18,23,25H,3,8-13,16H2,1-2H3/b19-14+.
What are the key properties of ethyl 3-[4-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-2-yl]propanoate?
ethyl 3-[4-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-2-yl]propanoate has a molecular weight of 514.62 g/mol, XLogP of 3.83, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-2-yl]propanoate is sourced from PubChem (CID 23139063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).