4-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-methylbenzonitrile;ethane

C22H21N3OS — CID 142093894

IUPAC4-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-methylbenzonitrile;ethane
SMILESCC.Cc1cc(C(OCc2ccc(C#N)cc2)c2cncs2)ccc1C#N
InChIInChI=1S/C20H15N3OS.C2H6/c1-14-8-17(6-7-18(14)10-22)20(19-11-23-13-25-19)24-12-16-4-2-15(9-21)3-5-16;1-2/h2-8,11,13,20H,12H2,1H3;1-2H3
InChIKeyHPRHXDSFFPBOAA-UHFFFAOYSA-N
MW375.50 g/mol
LogP5.53
Rot. Bonds5

About 4-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-methylbenzonitrile;ethane

4-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-methylbenzonitrile;ethane (PubChem CID 142093894) has the molecular formula C22H21N3OS and a molecular weight of 375.50 g/mol. Its IUPAC name is 4-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-methylbenzonitrile;ethane.

Molecular Properties

Compound Name4-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-methylbenzonitrile;ethane
PubChem CID142093894
Molecular FormulaC22H21N3OS
Molecular Weight375.50 g/mol
Exact Mass375.14
IUPAC Name4-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-methylbenzonitrile;ethane
SMILESCC.Cc1cc(C(OCc2ccc(C#N)cc2)c2cncs2)ccc1C#N
InChIInChI=1S/C20H15N3OS.C2H6/c1-14-8-17(6-7-18(14)10-22)20(19-11-23-13-25-19)24-12-16-4-2-15(9-21)3-5-16;1-2/h2-8,11,13,20H,12H2,1H3;1-2H3
InChIKeyHPRHXDSFFPBOAA-UHFFFAOYSA-N
XLogP5.53
TPSA69.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.50
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-methylbenzonitrile;ethane?
The IUPAC name of 4-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-methylbenzonitrile;ethane (CID 142093894) is 4-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-methylbenzonitrile;ethane.
What is the SMILES notation for 4-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-methylbenzonitrile;ethane?
The canonical SMILES for 4-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-methylbenzonitrile;ethane is CC.Cc1cc(C(OCc2ccc(C#N)cc2)c2cncs2)ccc1C#N.
What is the InChIKey of 4-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-methylbenzonitrile;ethane?
The InChIKey is HPRHXDSFFPBOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3OS.C2H6/c1-14-8-17(6-7-18(14)10-22)20(19-11-23-13-25-19)24-12-16-4-2-15(9-21)3-5-16;1-2/h2-8,11,13,20H,12H2,1H3;1-2H3.
What are the key properties of 4-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-methylbenzonitrile;ethane?
4-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-methylbenzonitrile;ethane has a molecular weight of 375.50 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-methylbenzonitrile;ethane is sourced from PubChem (CID 142093894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).