ethyl 1-[(5-fluoro-1-benzothiophen-2-yl)methylcarbamoyl]piperidine-4-carboxylate

C18H21FN2O3S — CID 60562915

IUPACethyl 1-[(5-fluoro-1-benzothiophen-2-yl)methylcarbamoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)NCc2cc3cc(F)ccc3s2)CC1
InChIInChI=1S/C18H21FN2O3S/c1-2-24-17(22)12-5-7-21(8-6-12)18(23)20-11-15-10-13-9-14(19)3-4-16(13)25-15/h3-4,9-10,12H,2,5-8,11H2,1H3,(H,20,23)
InChIKeyNSMAVOOVIHLHDS-UHFFFAOYSA-N
MW364.44 g/mol
LogP3.53
Rot. Bonds4

About ethyl 1-[(5-fluoro-1-benzothiophen-2-yl)methylcarbamoyl]piperidine-4-carboxylate

ethyl 1-[(5-fluoro-1-benzothiophen-2-yl)methylcarbamoyl]piperidine-4-carboxylate (PubChem CID 60562915) has the molecular formula C18H21FN2O3S and a molecular weight of 364.44 g/mol. Its IUPAC name is ethyl 1-[(5-fluoro-1-benzothiophen-2-yl)methylcarbamoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(5-fluoro-1-benzothiophen-2-yl)methylcarbamoyl]piperidine-4-carboxylate
PubChem CID60562915
Molecular FormulaC18H21FN2O3S
Molecular Weight364.44 g/mol
Exact Mass364.13
IUPAC Nameethyl 1-[(5-fluoro-1-benzothiophen-2-yl)methylcarbamoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)NCc2cc3cc(F)ccc3s2)CC1
InChIInChI=1S/C18H21FN2O3S/c1-2-24-17(22)12-5-7-21(8-6-12)18(23)20-11-15-10-13-9-14(19)3-4-16(13)25-15/h3-4,9-10,12H,2,5-8,11H2,1H3,(H,20,23)
InChIKeyNSMAVOOVIHLHDS-UHFFFAOYSA-N
XLogP3.53
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(thiophen-2-ylmethylcarbamoyl)piperidine-4-carboxylate
CID 47125519
ethyl 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methylcarbamoyl]piperidine-4-carboxylate
CID 24574536
ethyl 1-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperidine-4-carboxylate
CID 2326599
ethyl 1-(4-fluoro-2-methylbenzoyl)piperidine-4-carboxylate
CID 110209267
ethyl 1-(2-bromo-4-fluorobenzoyl)piperidine-4-carboxylate
CID 28834341
ethyl 1-[(2-pyrrolidin-1-ylphenyl)methylcarbamoyl]piperidine-4-carboxylate
CID 60580696
N-[(5-fluoro-1-benzothiophen-2-yl)methyl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide
CID 138027813
ethyl 1-[2-[(4-fluorobenzoyl)amino]acetyl]piperidine-4-carboxylate
CID 27555474
(3R)-N-(1-benzothiophen-2-ylmethyl)-3-(dimethylamino)pyrrolidine-1-carboxamide
CID 125129924
ethyl 1-(5-fluoro-2-methoxybenzoyl)piperidine-4-carboxylate
CID 110761172
ethyl 1-[2-(6-fluoroindol-1-yl)acetyl]piperidine-4-carboxylate
CID 29139436
ethyl 1-[2-(5-bromo-2-fluorophenyl)ethylcarbamoyl]piperidine-4-carboxylate
CID 48636711

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(5-fluoro-1-benzothiophen-2-yl)methylcarbamoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(5-fluoro-1-benzothiophen-2-yl)methylcarbamoyl]piperidine-4-carboxylate (CID 60562915) is ethyl 1-[(5-fluoro-1-benzothiophen-2-yl)methylcarbamoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(5-fluoro-1-benzothiophen-2-yl)methylcarbamoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(5-fluoro-1-benzothiophen-2-yl)methylcarbamoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)NCc2cc3cc(F)ccc3s2)CC1.
What is the InChIKey of ethyl 1-[(5-fluoro-1-benzothiophen-2-yl)methylcarbamoyl]piperidine-4-carboxylate?
The InChIKey is NSMAVOOVIHLHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O3S/c1-2-24-17(22)12-5-7-21(8-6-12)18(23)20-11-15-10-13-9-14(19)3-4-16(13)25-15/h3-4,9-10,12H,2,5-8,11H2,1H3,(H,20,23).
What are the key properties of ethyl 1-[(5-fluoro-1-benzothiophen-2-yl)methylcarbamoyl]piperidine-4-carboxylate?
ethyl 1-[(5-fluoro-1-benzothiophen-2-yl)methylcarbamoyl]piperidine-4-carboxylate has a molecular weight of 364.44 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(5-fluoro-1-benzothiophen-2-yl)methylcarbamoyl]piperidine-4-carboxylate is sourced from PubChem (CID 60562915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).