2-(4-fluoro-2-methylphenyl)-4-[2-[(2-hydroxyacetyl)amino]ethylsulfanyl]piperidine-1-carboxamide

C17H24FN3O3S — CID 142832514

IUPAC2-(4-fluoro-2-methylphenyl)-4-[2-[(2-hydroxyacetyl)amino]ethylsulfanyl]piperidine-1-carboxamide
SMILESCc1cc(F)ccc1C1CC(SCCNC(=O)CO)CCN1C(N)=O
InChIInChI=1S/C17H24FN3O3S/c1-11-8-12(18)2-3-14(11)15-9-13(4-6-21(15)17(19)24)25-7-5-20-16(23)10-22/h2-3,8,13,15,22H,4-7,9-10H2,1H3,(H2,19,24)(H,20,23)
InChIKeyTUTUAIMTTWRRIZ-UHFFFAOYSA-N
MW369.46 g/mol
LogP1.56
Rot. Bonds6

About 2-(4-fluoro-2-methylphenyl)-4-[2-[(2-hydroxyacetyl)amino]ethylsulfanyl]piperidine-1-carboxamide

2-(4-fluoro-2-methylphenyl)-4-[2-[(2-hydroxyacetyl)amino]ethylsulfanyl]piperidine-1-carboxamide (PubChem CID 142832514) has the molecular formula C17H24FN3O3S and a molecular weight of 369.46 g/mol. Its IUPAC name is 2-(4-fluoro-2-methylphenyl)-4-[2-[(2-hydroxyacetyl)amino]ethylsulfanyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name2-(4-fluoro-2-methylphenyl)-4-[2-[(2-hydroxyacetyl)amino]ethylsulfanyl]piperidine-1-carboxamide
PubChem CID142832514
Molecular FormulaC17H24FN3O3S
Molecular Weight369.46 g/mol
Exact Mass369.15
IUPAC Name2-(4-fluoro-2-methylphenyl)-4-[2-[(2-hydroxyacetyl)amino]ethylsulfanyl]piperidine-1-carboxamide
SMILESCc1cc(F)ccc1C1CC(SCCNC(=O)CO)CCN1C(N)=O
InChIInChI=1S/C17H24FN3O3S/c1-11-8-12(18)2-3-14(11)15-9-13(4-6-21(15)17(19)24)25-7-5-20-16(23)10-22/h2-3,8,13,15,22H,4-7,9-10H2,1H3,(H2,19,24)(H,20,23)
InChIKeyTUTUAIMTTWRRIZ-UHFFFAOYSA-N
XLogP1.56
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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
N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 71921472
(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-[(2-hydroxyacetyl)amino]-N-methylpiperidine-1-carboxamide
CID 10256965
1-[(4-Fluorophenyl)methyl]-6-(2-hydroxyethylsulfanylmethyl)-3-methylpiperazine-2,5-dione
CID 22263664
(3S,6R)-1-[(4-fluorophenyl)methyl]-6-(2-hydroxyethylsulfanylmethyl)-3-methylpiperazine-2,5-dione
CID 57100090
2-(4-Fluoro-2-methylphenyl)-4-propan-2-ylsulfanylpiperidine-1-carboxamide
CID 69462331
2-(4-Fluoro-2-methylphenyl)-4-[(2-hydroxy-2-methylpropanoyl)amino]piperidine-1-carboxamide
CID 69463472
2-(4-fluoro-2-methylphenyl)-4-[[(2S)-2-hydroxypropanoyl]amino]piperidine-1-carboxamide
CID 69464387
2-(4-Fluoro-2-methylphenyl)-4-(2-hydroxypropanoylamino)piperidine-1-carboxamide
CID 69464389
2-(4-Fluoro-2-methylphenyl)-4-(2-methoxypropanoylamino)piperidine-1-carboxamide
CID 69464426
2-(4-Fluoro-2-methylphenyl)-4-[(2-hydroxyacetyl)amino]piperidine-1-carboxamide
CID 69465453

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-methylphenyl)-4-[2-[(2-hydroxyacetyl)amino]ethylsulfanyl]piperidine-1-carboxamide?
The IUPAC name of 2-(4-fluoro-2-methylphenyl)-4-[2-[(2-hydroxyacetyl)amino]ethylsulfanyl]piperidine-1-carboxamide (CID 142832514) is 2-(4-fluoro-2-methylphenyl)-4-[2-[(2-hydroxyacetyl)amino]ethylsulfanyl]piperidine-1-carboxamide.
What is the SMILES notation for 2-(4-fluoro-2-methylphenyl)-4-[2-[(2-hydroxyacetyl)amino]ethylsulfanyl]piperidine-1-carboxamide?
The canonical SMILES for 2-(4-fluoro-2-methylphenyl)-4-[2-[(2-hydroxyacetyl)amino]ethylsulfanyl]piperidine-1-carboxamide is Cc1cc(F)ccc1C1CC(SCCNC(=O)CO)CCN1C(N)=O.
What is the InChIKey of 2-(4-fluoro-2-methylphenyl)-4-[2-[(2-hydroxyacetyl)amino]ethylsulfanyl]piperidine-1-carboxamide?
The InChIKey is TUTUAIMTTWRRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3O3S/c1-11-8-12(18)2-3-14(11)15-9-13(4-6-21(15)17(19)24)25-7-5-20-16(23)10-22/h2-3,8,13,15,22H,4-7,9-10H2,1H3,(H2,19,24)(H,20,23).
What are the key properties of 2-(4-fluoro-2-methylphenyl)-4-[2-[(2-hydroxyacetyl)amino]ethylsulfanyl]piperidine-1-carboxamide?
2-(4-fluoro-2-methylphenyl)-4-[2-[(2-hydroxyacetyl)amino]ethylsulfanyl]piperidine-1-carboxamide has a molecular weight of 369.46 g/mol, XLogP of 1.56, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-methylphenyl)-4-[2-[(2-hydroxyacetyl)amino]ethylsulfanyl]piperidine-1-carboxamide is sourced from PubChem (CID 142832514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).