ethyl 5-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate

C21H26N4O4S — CID 87567762

IUPACethyl 5-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1/C=C1\CNCCC1SC(C)=O
InChIInChI=1S/C21H26N4O4S/c1-4-29-21(27)20-18(11-16-12-22-10-9-19(16)30-14(2)26)25(24-23-20)13-15-5-7-17(28-3)8-6-15/h5-8,11,19,22H,4,9-10,12-13H2,1-3H3/b16-11+
InChIKeyFLPGWCMWLRSJGS-LFIBNONCSA-N
MW430.53 g/mol
LogP2.54
Rot. Bonds7

About ethyl 5-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate

ethyl 5-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate (PubChem CID 87567762) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is ethyl 5-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
PubChem CID87567762
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC Nameethyl 5-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1/C=C1\CNCCC1SC(C)=O
InChIInChI=1S/C21H26N4O4S/c1-4-29-21(27)20-18(11-16-12-22-10-9-19(16)30-14(2)26)25(24-23-20)13-15-5-7-17(28-3)8-6-15/h5-8,11,19,22H,4,9-10,12-13H2,1-3H3/b16-11+
InChIKeyFLPGWCMWLRSJGS-LFIBNONCSA-N
XLogP2.54
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

S-[(3E)-3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methylidene]piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid
CID 87566913
ethyl 5-[(Z)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 23139056
methyl 3-[5-[(4-acetylsulfanylpiperidin-3-ylidene)methyl]triazol-1-yl]propanoate
CID 74020253
ethyl 5-cyclopropyl-2-[(4-methoxyphenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 155678798
ethyl 3-[3-[(E)-[(4S)-4-acetylsulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate
CID 87565704
ethyl 3-[3-[(E)-[(4R)-4-acetylsulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate
CID 87565785
ethyl 5-[4-(4-fluorophenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422609
methyl 2-[5-[(4-acetylsulfanylpiperidin-3-ylidene)methyl]tetrazol-1-yl]acetate;2,2,2-trifluoroacetic acid
CID 173108892
ethyl 1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 2764580
ethyl 5-(3,4-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 22222617
ethyl 5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422824
ethyl 5-cyclopropyl-1-[(4-iodophenyl)methyl]triazole-4-carboxylate
CID 103107051

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate (CID 87567762) is ethyl 5-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate is CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1/C=C1\CNCCC1SC(C)=O.
What is the InChIKey of ethyl 5-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The InChIKey is FLPGWCMWLRSJGS-LFIBNONCSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-4-29-21(27)20-18(11-16-12-22-10-9-19(16)30-14(2)26)25(24-23-20)13-15-5-7-17(28-3)8-6-15/h5-8,11,19,22H,4,9-10,12-13H2,1-3H3/b16-11+.
What are the key properties of ethyl 5-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
ethyl 5-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate has a molecular weight of 430.53 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 87567762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).