4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2H-1,3-thiazole-3-carbonitrile

C16H14ClN5OS — CID 87286319

IUPAC4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2H-1,3-thiazole-3-carbonitrile
SMILESN#CN1CSC=C1Oc1ccc(Cl)cc1-c1ccnn1C1CNC1
InChIInChI=1S/C16H14ClN5OS/c17-11-1-2-15(23-16-8-24-10-21(16)9-18)13(5-11)14-3-4-20-22(14)12-6-19-7-12/h1-5,8,12,19H,6-7,10H2
InChIKeyVTXAEGPKVPCHBX-UHFFFAOYSA-N
MW359.84 g/mol
LogP3.01
Rot. Bonds4

About 4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2H-1,3-thiazole-3-carbonitrile

4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2H-1,3-thiazole-3-carbonitrile (PubChem CID 87286319) has the molecular formula C16H14ClN5OS and a molecular weight of 359.84 g/mol. Its IUPAC name is 4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2H-1,3-thiazole-3-carbonitrile.

Molecular Properties

Compound Name4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2H-1,3-thiazole-3-carbonitrile
PubChem CID87286319
Molecular FormulaC16H14ClN5OS
Molecular Weight359.84 g/mol
Exact Mass359.06
IUPAC Name4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2H-1,3-thiazole-3-carbonitrile
SMILESN#CN1CSC=C1Oc1ccc(Cl)cc1-c1ccnn1C1CNC1
InChIInChI=1S/C16H14ClN5OS/c17-11-1-2-15(23-16-8-24-10-21(16)9-18)13(5-11)14-3-4-20-22(14)12-6-19-7-12/h1-5,8,12,19H,6-7,10H2
InChIKeyVTXAEGPKVPCHBX-UHFFFAOYSA-N
XLogP3.01
TPSA66.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.84
LogP ≤ 53.01
H-Bond Donors ≤ 51
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-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2H-1,3-thiazole-3-carbonitrile?
The IUPAC name of 4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2H-1,3-thiazole-3-carbonitrile (CID 87286319) is 4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2H-1,3-thiazole-3-carbonitrile.
What is the SMILES notation for 4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2H-1,3-thiazole-3-carbonitrile?
The canonical SMILES for 4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2H-1,3-thiazole-3-carbonitrile is N#CN1CSC=C1Oc1ccc(Cl)cc1-c1ccnn1C1CNC1.
What is the InChIKey of 4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2H-1,3-thiazole-3-carbonitrile?
The InChIKey is VTXAEGPKVPCHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5OS/c17-11-1-2-15(23-16-8-24-10-21(16)9-18)13(5-11)14-3-4-20-22(14)12-6-19-7-12/h1-5,8,12,19H,6-7,10H2.
What are the key properties of 4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2H-1,3-thiazole-3-carbonitrile?
4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2H-1,3-thiazole-3-carbonitrile has a molecular weight of 359.84 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2H-1,3-thiazole-3-carbonitrile is sourced from PubChem (CID 87286319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).