4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]oxane-4-carbonitrile

C16H16N2O2S — CID 67324063

IUPAC4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]oxane-4-carbonitrile
SMILESCOc1ccc(-c2csc(C3(C#N)CCOCC3)n2)cc1
InChIInChI=1S/C16H16N2O2S/c1-19-13-4-2-12(3-5-13)14-10-21-15(18-14)16(11-17)6-8-20-9-7-16/h2-5,10H,6-9H2,1H3
InChIKeyVXEWVYOBXLQHQM-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.39
Rot. Bonds3

About 4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]oxane-4-carbonitrile

4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]oxane-4-carbonitrile (PubChem CID 67324063) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]oxane-4-carbonitrile
PubChem CID67324063
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]oxane-4-carbonitrile
SMILESCOc1ccc(-c2csc(C3(C#N)CCOCC3)n2)cc1
InChIInChI=1S/C16H16N2O2S/c1-19-13-4-2-12(3-5-13)14-10-21-15(18-14)16(11-17)6-8-20-9-7-16/h2-5,10H,6-9H2,1H3
InChIKeyVXEWVYOBXLQHQM-UHFFFAOYSA-N
XLogP3.39
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]oxane-4-carbonitrile?
The IUPAC name of 4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]oxane-4-carbonitrile (CID 67324063) is 4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]oxane-4-carbonitrile?
The canonical SMILES for 4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]oxane-4-carbonitrile is COc1ccc(-c2csc(C3(C#N)CCOCC3)n2)cc1.
What is the InChIKey of 4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]oxane-4-carbonitrile?
The InChIKey is VXEWVYOBXLQHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-19-13-4-2-12(3-5-13)14-10-21-15(18-14)16(11-17)6-8-20-9-7-16/h2-5,10H,6-9H2,1H3.
What are the key properties of 4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]oxane-4-carbonitrile?
4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]oxane-4-carbonitrile has a molecular weight of 300.38 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]oxane-4-carbonitrile is sourced from PubChem (CID 67324063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).