ethyl 4-[4-(5-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]piperidine-1-carboxylate

C21H27FN2O2S — CID 10453011

IUPACethyl 4-[4-(5-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC(c3csc4ccc(F)cc34)CC2)CC1
InChIInChI=1S/C21H27FN2O2S/c1-2-26-21(25)24-11-7-17(8-12-24)23-9-5-15(6-10-23)19-14-27-20-4-3-16(22)13-18(19)20/h3-4,13-15,17H,2,5-12H2,1H3
InChIKeyKNKGSVOJLYSGAP-UHFFFAOYSA-N
MW390.52 g/mol
LogP4.84
Rot. Bonds3

About ethyl 4-[4-(5-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]piperidine-1-carboxylate

ethyl 4-[4-(5-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]piperidine-1-carboxylate (PubChem CID 10453011) has the molecular formula C21H27FN2O2S and a molecular weight of 390.52 g/mol. Its IUPAC name is ethyl 4-[4-(5-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(5-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]piperidine-1-carboxylate
PubChem CID10453011
Molecular FormulaC21H27FN2O2S
Molecular Weight390.52 g/mol
Exact Mass390.18
IUPAC Nameethyl 4-[4-(5-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC(c3csc4ccc(F)cc34)CC2)CC1
InChIInChI=1S/C21H27FN2O2S/c1-2-26-21(25)24-11-7-17(8-12-24)23-9-5-15(6-10-23)19-14-27-20-4-3-16(22)13-18(19)20/h3-4,13-15,17H,2,5-12H2,1H3
InChIKeyKNKGSVOJLYSGAP-UHFFFAOYSA-N
XLogP4.84
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

US11142526, Example 50
CID 137533121
1-[4-(6-Fluoro-1-benzothiophen-3-yl)piperidin-1-yl]ethanone
CID 10356153
Methyl 3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carboxylate
CID 18364738
Propan-2-yl 3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carboxylate
CID 18364761
1-Methoxycarbonyl-3-(R)-(4-(4-fluorophenyl)piperidinylmethyl)-4-(R)-(3-thienyl)pyrrolidine
CID 20694319
Tert-butyl 4-(6-fluoro-1-benzothiophen-3-yl)-2,6-dimethylpiperidine-1-carboxylate
CID 57639217
4-(6-Trifluoromethyl-benzo[b]thiophen-3-yl)-piperidine-1-carboxylic acid methyl ester
CID 58817563
Tert-butyl 4-(6-fluoro-1-benzothiophen-3-yl)piperidine-1-carboxylate
CID 58817767
tert-butyl N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-N-[[3-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]carbamate
CID 59178593
tert-butyl N-[4-(6-fluoro-1-benzothiophen-3-yl)heptan-2-yl]-N-methylcarbamate
CID 71057370
Prop-1-en-2-yl 4-(6-fluoro-1-benzothiophen-3-yl)-2,6-dimethylpiperidine-1-carboxylate
CID 89194351
Tert-butyl 3-(6-fluoro-1-benzothiophen-3-yl)azetidine-1-carboxylate
CID 135177400

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(5-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(5-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]piperidine-1-carboxylate (CID 10453011) is ethyl 4-[4-(5-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(5-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(5-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CCC(c3csc4ccc(F)cc34)CC2)CC1.
What is the InChIKey of ethyl 4-[4-(5-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]piperidine-1-carboxylate?
The InChIKey is KNKGSVOJLYSGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O2S/c1-2-26-21(25)24-11-7-17(8-12-24)23-9-5-15(6-10-23)19-14-27-20-4-3-16(22)13-18(19)20/h3-4,13-15,17H,2,5-12H2,1H3.
What are the key properties of ethyl 4-[4-(5-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]piperidine-1-carboxylate?
ethyl 4-[4-(5-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]piperidine-1-carboxylate has a molecular weight of 390.52 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(5-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 10453011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).