[4-fluoro-3-(methylsulfanylmethyl)phenyl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone

C16H23FN2OS — CID 124686378

IUPAC[4-fluoro-3-(methylsulfanylmethyl)phenyl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone
SMILESCNC[C@@H]1CCCN(C(=O)c2ccc(F)c(CSC)c2)C1
InChIInChI=1S/C16H23FN2OS/c1-18-9-12-4-3-7-19(10-12)16(20)13-5-6-15(17)14(8-13)11-21-2/h5-6,8,12,18H,3-4,7,9-11H2,1-2H3/t12-/m0/s1
InChIKeyMYLRNTQUNJILCP-LBPRGKRZSA-N
MW310.44 g/mol
LogP2.76
Rot. Bonds5

About [4-fluoro-3-(methylsulfanylmethyl)phenyl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone

[4-fluoro-3-(methylsulfanylmethyl)phenyl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone (PubChem CID 124686378) has the molecular formula C16H23FN2OS and a molecular weight of 310.44 g/mol. Its IUPAC name is [4-fluoro-3-(methylsulfanylmethyl)phenyl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-fluoro-3-(methylsulfanylmethyl)phenyl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone
PubChem CID124686378
Molecular FormulaC16H23FN2OS
Molecular Weight310.44 g/mol
Exact Mass310.15
IUPAC Name[4-fluoro-3-(methylsulfanylmethyl)phenyl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone
SMILESCNC[C@@H]1CCCN(C(=O)c2ccc(F)c(CSC)c2)C1
InChIInChI=1S/C16H23FN2OS/c1-18-9-12-4-3-7-19(10-12)16(20)13-5-6-15(17)14(8-13)11-21-2/h5-6,8,12,18H,3-4,7,9-11H2,1-2H3/t12-/m0/s1
InChIKeyMYLRNTQUNJILCP-LBPRGKRZSA-N
XLogP2.76
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S)-3-aminopyrrolidin-1-yl]-[4-fluoro-3-(methylsulfanylmethyl)phenyl]methanone;hydrochloride
CID 119934365
[3-(methylaminomethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone;hydrochloride
CID 119398801
(4-fluorophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119397460
(3,4-dihydroxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 107728705
2-fluoro-4-[3-(methylaminomethyl)piperidine-1-carbonyl]benzenesulfonamide
CID 119399044
2-fluoro-4-[(3S)-3-(methylaminomethyl)piperidine-1-carbonyl]benzenesulfonamide
CID 124594714
(3S)-1-[4-fluoro-3-(methylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 124689198
[3-(cyclopropylmethoxymethyl)-4-fluorophenyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 125420043
[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 125146017
[3-(methylaminomethyl)piperidin-1-yl]-(2,4,6-trifluorophenyl)methanone;hydrochloride
CID 119396984
[4-fluoro-3-(methylsulfanylmethyl)phenyl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110023458
(3-hydroxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61204151

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-3-(methylsulfanylmethyl)phenyl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone?
The IUPAC name of [4-fluoro-3-(methylsulfanylmethyl)phenyl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone (CID 124686378) is [4-fluoro-3-(methylsulfanylmethyl)phenyl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-fluoro-3-(methylsulfanylmethyl)phenyl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone?
The canonical SMILES for [4-fluoro-3-(methylsulfanylmethyl)phenyl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone is CNC[C@@H]1CCCN(C(=O)c2ccc(F)c(CSC)c2)C1.
What is the InChIKey of [4-fluoro-3-(methylsulfanylmethyl)phenyl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone?
The InChIKey is MYLRNTQUNJILCP-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23FN2OS/c1-18-9-12-4-3-7-19(10-12)16(20)13-5-6-15(17)14(8-13)11-21-2/h5-6,8,12,18H,3-4,7,9-11H2,1-2H3/t12-/m0/s1.
What are the key properties of [4-fluoro-3-(methylsulfanylmethyl)phenyl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone?
[4-fluoro-3-(methylsulfanylmethyl)phenyl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone has a molecular weight of 310.44 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-(methylsulfanylmethyl)phenyl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 124686378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).