4-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carbonitrile

C17H18FN3O3S2 — CID 71657577

IUPAC4-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carbonitrile
SMILESCS(=O)(=O)c1ccc(-c2cnc(OCC3CCN(C#N)CC3)s2)cc1F
InChIInChI=1S/C17H18FN3O3S2/c1-26(22,23)16-3-2-13(8-14(16)18)15-9-20-17(25-15)24-10-12-4-6-21(11-19)7-5-12/h2-3,8-9,12H,4-7,10H2,1H3
InChIKeyWPZWOIOIBXZCOI-UHFFFAOYSA-N
MW395.48 g/mol
LogP2.92
Rot. Bonds5

About 4-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carbonitrile

4-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carbonitrile (PubChem CID 71657577) has the molecular formula C17H18FN3O3S2 and a molecular weight of 395.48 g/mol. Its IUPAC name is 4-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carbonitrile.

Molecular Properties

Compound Name4-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carbonitrile
PubChem CID71657577
Molecular FormulaC17H18FN3O3S2
Molecular Weight395.48 g/mol
Exact Mass395.08
IUPAC Name4-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carbonitrile
SMILESCS(=O)(=O)c1ccc(-c2cnc(OCC3CCN(C#N)CC3)s2)cc1F
InChIInChI=1S/C17H18FN3O3S2/c1-26(22,23)16-3-2-13(8-14(16)18)15-9-20-17(25-15)24-10-12-4-6-21(11-19)7-5-12/h2-3,8-9,12H,4-7,10H2,1H3
InChIKeyWPZWOIOIBXZCOI-UHFFFAOYSA-N
XLogP2.92
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carbonitrile?
The IUPAC name of 4-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carbonitrile (CID 71657577) is 4-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carbonitrile.
What is the SMILES notation for 4-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carbonitrile?
The canonical SMILES for 4-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carbonitrile is CS(=O)(=O)c1ccc(-c2cnc(OCC3CCN(C#N)CC3)s2)cc1F.
What is the InChIKey of 4-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carbonitrile?
The InChIKey is WPZWOIOIBXZCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3S2/c1-26(22,23)16-3-2-13(8-14(16)18)15-9-20-17(25-15)24-10-12-4-6-21(11-19)7-5-12/h2-3,8-9,12H,4-7,10H2,1H3.
What are the key properties of 4-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carbonitrile?
4-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carbonitrile has a molecular weight of 395.48 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carbonitrile is sourced from PubChem (CID 71657577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).