2-(2-amino-5-fluorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone

C14H19FN2OS — CID 79148611

IUPAC2-(2-amino-5-fluorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone
SMILESCC1CCCN(C(=O)CSc2cc(F)ccc2N)C1
InChIInChI=1S/C14H19FN2OS/c1-10-3-2-6-17(8-10)14(18)9-19-13-7-11(15)4-5-12(13)16/h4-5,7,10H,2-3,6,8-9,16H2,1H3
InChIKeyWEWILMRDFSFPFD-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.76
Rot. Bonds3

About 2-(2-amino-5-fluorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone

2-(2-amino-5-fluorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone (PubChem CID 79148611) has the molecular formula C14H19FN2OS and a molecular weight of 282.38 g/mol. Its IUPAC name is 2-(2-amino-5-fluorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-amino-5-fluorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone
PubChem CID79148611
Molecular FormulaC14H19FN2OS
Molecular Weight282.38 g/mol
Exact Mass282.12
IUPAC Name2-(2-amino-5-fluorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone
SMILESCC1CCCN(C(=O)CSc2cc(F)ccc2N)C1
InChIInChI=1S/C14H19FN2OS/c1-10-3-2-6-17(8-10)14(18)9-19-13-7-11(15)4-5-12(13)16/h4-5,7,10H,2-3,6,8-9,16H2,1H3
InChIKeyWEWILMRDFSFPFD-UHFFFAOYSA-N
XLogP2.76
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-amino-2-bromophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone
CID 82841647
2-(2,4-difluorophenyl)-1-(3-methylpiperidin-1-yl)ethanone
CID 110488890
2-(2-amino-4-fluorophenyl)sulfanyl-1-(azocan-1-yl)ethanone
CID 43304171
2-(2-amino-5-methylphenyl)sulfanyl-1-(azepan-1-yl)ethanone
CID 79142739
1-[2-(2-amino-5-fluorophenyl)sulfanylacetyl]pyrrolidin-2-one
CID 79143623
1-[2-(2-amino-5-bromophenyl)sulfanylacetyl]piperidine-3-carboxamide
CID 79520324
2-(4-fluorophenyl)-1-(3-methylpiperidin-1-yl)ethanone
CID 2915380
2-[2-(2-amino-5-fluorophenyl)sulfanylacetyl]-5-methyl-1,2-oxazol-3-one
CID 79148892
2-(2-amino-5-methylphenyl)-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 99991754
1-(3-methylpiperidin-1-yl)-2-methylsulfanylethanone
CID 42910082
2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 7421158
2-(2-amino-5-fluorophenyl)sulfanyl-N-cyclopropylacetamide
CID 79148805

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-fluorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-(2-amino-5-fluorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone (CID 79148611) is 2-(2-amino-5-fluorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(2-amino-5-fluorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-(2-amino-5-fluorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone is CC1CCCN(C(=O)CSc2cc(F)ccc2N)C1.
What is the InChIKey of 2-(2-amino-5-fluorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone?
The InChIKey is WEWILMRDFSFPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2OS/c1-10-3-2-6-17(8-10)14(18)9-19-13-7-11(15)4-5-12(13)16/h4-5,7,10H,2-3,6,8-9,16H2,1H3.
What are the key properties of 2-(2-amino-5-fluorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone?
2-(2-amino-5-fluorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone has a molecular weight of 282.38 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-fluorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 79148611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).