ethyl 3-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]triazole-4-carboxylate

C23H27FN4O3S — CID 91298167

IUPACethyl 3-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cnnn1CC=C1CN(C(C(=O)C2CC2)c2ccccc2F)CCC1S
InChIInChI=1S/C23H27FN4O3S/c1-2-31-23(30)19-13-25-26-28(19)12-9-16-14-27(11-10-20(16)32)21(22(29)15-7-8-15)17-5-3-4-6-18(17)24/h3-6,9,13,15,20-21,32H,2,7-8,10-12,14H2,1H3
InChIKeyKRLKMMYWYQQDRC-UHFFFAOYSA-N
MW458.56 g/mol
LogP3.24
Rot. Bonds8

About ethyl 3-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]triazole-4-carboxylate

ethyl 3-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]triazole-4-carboxylate (PubChem CID 91298167) has the molecular formula C23H27FN4O3S and a molecular weight of 458.56 g/mol. Its IUPAC name is ethyl 3-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]triazole-4-carboxylate
PubChem CID91298167
Molecular FormulaC23H27FN4O3S
Molecular Weight458.56 g/mol
Exact Mass458.18
IUPAC Nameethyl 3-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cnnn1CC=C1CN(C(C(=O)C2CC2)c2ccccc2F)CCC1S
InChIInChI=1S/C23H27FN4O3S/c1-2-31-23(30)19-13-25-26-28(19)12-9-16-14-27(11-10-20(16)32)21(22(29)15-7-8-15)17-5-3-4-6-18(17)24/h3-6,9,13,15,20-21,32H,2,7-8,10-12,14H2,1H3
InChIKeyKRLKMMYWYQQDRC-UHFFFAOYSA-N
XLogP3.24
TPSA77.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 3-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]triazole-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]pyrazole-4-carboxylate
CID 87661813
ethyl (3Z)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propanoate;hydrochloride
CID 87661970
ethyl 5-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]pentanoate
CID 23138558
ethyl 5-[5-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]pentanoate
CID 87567530
1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-(2-methoxyethylidene)-4-sulfanylpiperidin-1-yl]ethanone
CID 58000414
ethyl 3-[1-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]pyrazol-4-yl]propanoate;hydrochloride
CID 87661738
ethyl 2-[4-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]acetate
CID 90703375
ethyl 2-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl-propan-2-ylamino]acetate
CID 91275518
2-[4-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]butanoic acid
CID 87661897
ethyl 2-[5-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]imidazol-1-yl]acetate
CID 74020460
5-[5-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]-N-methoxypentanamide
CID 74020419
5-[5-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]-N-methoxypentanamide
CID 87565910

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]triazole-4-carboxylate?
The IUPAC name of ethyl 3-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]triazole-4-carboxylate (CID 91298167) is ethyl 3-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 3-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]triazole-4-carboxylate is CCOC(=O)c1cnnn1CC=C1CN(C(C(=O)C2CC2)c2ccccc2F)CCC1S.
What is the InChIKey of ethyl 3-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]triazole-4-carboxylate?
The InChIKey is KRLKMMYWYQQDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O3S/c1-2-31-23(30)19-13-25-26-28(19)12-9-16-14-27(11-10-20(16)32)21(22(29)15-7-8-15)17-5-3-4-6-18(17)24/h3-6,9,13,15,20-21,32H,2,7-8,10-12,14H2,1H3.
What are the key properties of ethyl 3-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]triazole-4-carboxylate?
ethyl 3-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]triazole-4-carboxylate has a molecular weight of 458.56 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]triazole-4-carboxylate is sourced from PubChem (CID 91298167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).