N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3-(hydroxymethyl)piperidine-1-carboxamide

C16H23FN2O2S — CID 71921472

IUPACN-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
SMILESCSCc1cc(F)ccc1CNC(=O)N1CCCC(CO)C1
InChIInChI=1S/C16H23FN2O2S/c1-22-11-14-7-15(17)5-4-13(14)8-18-16(21)19-6-2-3-12(9-19)10-20/h4-5,7,12,20H,2-3,6,8-11H2,1H3,(H,18,21)
InChIKeyVLBINCLMDYIAGP-UHFFFAOYSA-N
MW326.44 g/mol
LogP2.60
Rot. Bonds5

About N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3-(hydroxymethyl)piperidine-1-carboxamide

N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3-(hydroxymethyl)piperidine-1-carboxamide (PubChem CID 71921472) has the molecular formula C16H23FN2O2S and a molecular weight of 326.44 g/mol. Its IUPAC name is N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3-(hydroxymethyl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
PubChem CID71921472
Molecular FormulaC16H23FN2O2S
Molecular Weight326.44 g/mol
Exact Mass326.15
IUPAC NameN-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
SMILESCSCc1cc(F)ccc1CNC(=O)N1CCCC(CO)C1
InChIInChI=1S/C16H23FN2O2S/c1-22-11-14-7-15(17)5-4-13(14)8-18-16(21)19-6-2-3-12(9-19)10-20/h4-5,7,12,20H,2-3,6,8-11H2,1H3,(H,18,21)
InChIKeyVLBINCLMDYIAGP-UHFFFAOYSA-N
XLogP2.60
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(hydroxymethyl)-N-(2-methylbenzyl)piperidine-1-carboxamide
CID 24748434
3-(Hydroxymethyl)-N-[(4-methylphenyl)methyl]piperidine-1-carboxamide
CID 24748435
N-benzyl-3-(hydroxymethyl)piperidine-1-carboxamide
CID 24748367
(RS)-3-(hydroxymethyl)-N-(1-phenylethyl)piperidine-1-carboxamide
CID 24748400
N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-4-(hydroxymethyl)piperidine-1-carboxamide
CID 71855554
N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]morpholine-4-carboxamide
CID 71855699
5,8-difluoro-N-(5-hydroxy-4,4-dimethylpentyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 71922242
(2R)-N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 71971854
5,8-difluoro-N-[2-(2-hydroxy-2-methylpropyl)sulfanylethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 71859200
(2R,4S)-N-[3-(3,5-difluorophenyl)-2-methylpropyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxyethylsulfanyl)piperidine-1-carboxamide
CID 140513970
2-(4-Fluoro-2-methylphenyl)-4-[2-[(2-hydroxyacetyl)amino]ethylsulfanyl]piperidine-1-carboxamide
CID 142832514
2-(4-Fluoro-2-methylphenyl)-4-(2-hydroxyethylsulfinyl)piperidine-1-carboxamide
CID 142832571

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3-(hydroxymethyl)piperidine-1-carboxamide?
The IUPAC name of N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3-(hydroxymethyl)piperidine-1-carboxamide (CID 71921472) is N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3-(hydroxymethyl)piperidine-1-carboxamide.
What is the SMILES notation for N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3-(hydroxymethyl)piperidine-1-carboxamide?
The canonical SMILES for N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3-(hydroxymethyl)piperidine-1-carboxamide is CSCc1cc(F)ccc1CNC(=O)N1CCCC(CO)C1.
What is the InChIKey of N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3-(hydroxymethyl)piperidine-1-carboxamide?
The InChIKey is VLBINCLMDYIAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2S/c1-22-11-14-7-15(17)5-4-13(14)8-18-16(21)19-6-2-3-12(9-19)10-20/h4-5,7,12,20H,2-3,6,8-11H2,1H3,(H,18,21).
What are the key properties of N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3-(hydroxymethyl)piperidine-1-carboxamide?
N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3-(hydroxymethyl)piperidine-1-carboxamide has a molecular weight of 326.44 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3-(hydroxymethyl)piperidine-1-carboxamide is sourced from PubChem (CID 71921472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).