prop-1-en-2-yl 4-(6-fluoro-1-benzothiophen-3-yl)-2,6-dimethylpiperidine-1-carboxylate

C19H22FNO2S — CID 89194351

IUPACprop-1-en-2-yl 4-(6-fluoro-1-benzothiophen-3-yl)-2,6-dimethylpiperidine-1-carboxylate
SMILESC=C(C)OC(=O)N1C(C)CC(c2csc3cc(F)ccc23)CC1C
InChIInChI=1S/C19H22FNO2S/c1-11(2)23-19(22)21-12(3)7-14(8-13(21)4)17-10-24-18-9-15(20)5-6-16(17)18/h5-6,9-10,12-14H,1,7-8H2,2-4H3
InChIKeyFLPWFXPRCRKYLG-UHFFFAOYSA-N
MW347.46 g/mol
LogP5.67
Rot. Bonds2

About prop-1-en-2-yl 4-(6-fluoro-1-benzothiophen-3-yl)-2,6-dimethylpiperidine-1-carboxylate

prop-1-en-2-yl 4-(6-fluoro-1-benzothiophen-3-yl)-2,6-dimethylpiperidine-1-carboxylate (PubChem CID 89194351) has the molecular formula C19H22FNO2S and a molecular weight of 347.46 g/mol. Its IUPAC name is prop-1-en-2-yl 4-(6-fluoro-1-benzothiophen-3-yl)-2,6-dimethylpiperidine-1-carboxylate.

Molecular Properties

Compound Nameprop-1-en-2-yl 4-(6-fluoro-1-benzothiophen-3-yl)-2,6-dimethylpiperidine-1-carboxylate
PubChem CID89194351
Molecular FormulaC19H22FNO2S
Molecular Weight347.46 g/mol
Exact Mass347.14
IUPAC Nameprop-1-en-2-yl 4-(6-fluoro-1-benzothiophen-3-yl)-2,6-dimethylpiperidine-1-carboxylate
SMILESC=C(C)OC(=O)N1C(C)CC(c2csc3cc(F)ccc23)CC1C
InChIInChI=1S/C19H22FNO2S/c1-11(2)23-19(22)21-12(3)7-14(8-13(21)4)17-10-24-18-9-15(20)5-6-16(17)18/h5-6,9-10,12-14H,1,7-8H2,2-4H3
InChIKeyFLPWFXPRCRKYLG-UHFFFAOYSA-N
XLogP5.67
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.46
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

US11142526, Example 50
CID 137533121
4-(6-Fluoro-1-benzothiophen-3-yl)-1-methylpiperidine
CID 9883959
4-Butyl-1-[3-(5-fluoro-3-methyl-1-benzothiophen-2-yl)propyl]piperidine
CID 10291374
1-[4-(6-Fluoro-1-benzothiophen-3-yl)piperidin-1-yl]ethanone
CID 10356153
Ethyl 4-[4-(5-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]piperidine-1-carboxylate
CID 10453011
Propan-2-yl 3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carboxylate
CID 18364761
4-(5-Fluoro-1-benzothiophen-3-yl)-1-methylpiperidine
CID 18797402
1-[4-(7-Trifluoromethyl-benzo[b]thiophen-3-yl)-piperidin-1-yl]-ethanone
CID 23112505
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

Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl 4-(6-fluoro-1-benzothiophen-3-yl)-2,6-dimethylpiperidine-1-carboxylate?
The IUPAC name of prop-1-en-2-yl 4-(6-fluoro-1-benzothiophen-3-yl)-2,6-dimethylpiperidine-1-carboxylate (CID 89194351) is prop-1-en-2-yl 4-(6-fluoro-1-benzothiophen-3-yl)-2,6-dimethylpiperidine-1-carboxylate.
What is the SMILES notation for prop-1-en-2-yl 4-(6-fluoro-1-benzothiophen-3-yl)-2,6-dimethylpiperidine-1-carboxylate?
The canonical SMILES for prop-1-en-2-yl 4-(6-fluoro-1-benzothiophen-3-yl)-2,6-dimethylpiperidine-1-carboxylate is C=C(C)OC(=O)N1C(C)CC(c2csc3cc(F)ccc23)CC1C.
What is the InChIKey of prop-1-en-2-yl 4-(6-fluoro-1-benzothiophen-3-yl)-2,6-dimethylpiperidine-1-carboxylate?
The InChIKey is FLPWFXPRCRKYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO2S/c1-11(2)23-19(22)21-12(3)7-14(8-13(21)4)17-10-24-18-9-15(20)5-6-16(17)18/h5-6,9-10,12-14H,1,7-8H2,2-4H3.
What are the key properties of prop-1-en-2-yl 4-(6-fluoro-1-benzothiophen-3-yl)-2,6-dimethylpiperidine-1-carboxylate?
prop-1-en-2-yl 4-(6-fluoro-1-benzothiophen-3-yl)-2,6-dimethylpiperidine-1-carboxylate has a molecular weight of 347.46 g/mol, XLogP of 5.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl 4-(6-fluoro-1-benzothiophen-3-yl)-2,6-dimethylpiperidine-1-carboxylate is sourced from PubChem (CID 89194351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).