ethyl 4-(4-fluorophenyl)-5-[2-[4-[(3-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-1,3-thiazole-2-carboxylate

C26H26F2N2O2S — CID 15481054

IUPACethyl 4-(4-fluorophenyl)-5-[2-[4-[(3-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(F)cc2)c(CCN2CCC(=Cc3cccc(F)c3)CC2)s1
InChIInChI=1S/C26H26F2N2O2S/c1-2-32-26(31)25-29-24(20-6-8-21(27)9-7-20)23(33-25)12-15-30-13-10-18(11-14-30)16-19-4-3-5-22(28)17-19/h3-9,16-17H,2,10-15H2,1H3
InChIKeyYQTAYQSLPRPOBO-UHFFFAOYSA-N
MW468.57 g/mol
LogP5.99
Rot. Bonds7

About ethyl 4-(4-fluorophenyl)-5-[2-[4-[(3-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-1,3-thiazole-2-carboxylate

ethyl 4-(4-fluorophenyl)-5-[2-[4-[(3-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-1,3-thiazole-2-carboxylate (PubChem CID 15481054) has the molecular formula C26H26F2N2O2S and a molecular weight of 468.57 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-5-[2-[4-[(3-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-5-[2-[4-[(3-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-1,3-thiazole-2-carboxylate
PubChem CID15481054
Molecular FormulaC26H26F2N2O2S
Molecular Weight468.57 g/mol
Exact Mass468.17
IUPAC Nameethyl 4-(4-fluorophenyl)-5-[2-[4-[(3-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(F)cc2)c(CCN2CCC(=Cc3cccc(F)c3)CC2)s1
InChIInChI=1S/C26H26F2N2O2S/c1-2-32-26(31)25-29-24(20-6-8-21(27)9-7-20)23(33-25)12-15-30-13-10-18(11-14-30)16-19-4-3-5-22(28)17-19/h3-9,16-17H,2,10-15H2,1H3
InChIKeyYQTAYQSLPRPOBO-UHFFFAOYSA-N
XLogP5.99
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.57
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-5-[2-[4-[(3-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-5-[2-[4-[(3-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-1,3-thiazole-2-carboxylate (CID 15481054) is ethyl 4-(4-fluorophenyl)-5-[2-[4-[(3-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-5-[2-[4-[(3-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-5-[2-[4-[(3-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(-c2ccc(F)cc2)c(CCN2CCC(=Cc3cccc(F)c3)CC2)s1.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-5-[2-[4-[(3-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-1,3-thiazole-2-carboxylate?
The InChIKey is YQTAYQSLPRPOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N2O2S/c1-2-32-26(31)25-29-24(20-6-8-21(27)9-7-20)23(33-25)12-15-30-13-10-18(11-14-30)16-19-4-3-5-22(28)17-19/h3-9,16-17H,2,10-15H2,1H3.
What are the key properties of ethyl 4-(4-fluorophenyl)-5-[2-[4-[(3-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-1,3-thiazole-2-carboxylate?
ethyl 4-(4-fluorophenyl)-5-[2-[4-[(3-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-1,3-thiazole-2-carboxylate has a molecular weight of 468.57 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-5-[2-[4-[(3-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 15481054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).