2-methoxy-5-[4-[[3-(2-methoxy-1,3-thiazol-5-yl)anilino]methyl]cyclohexyl]benzonitrile

C25H27N3O2S — CID 142430305

IUPAC2-methoxy-5-[4-[[3-(2-methoxy-1,3-thiazol-5-yl)anilino]methyl]cyclohexyl]benzonitrile
SMILESCOc1ncc(-c2cccc(NCC3CCC(c4ccc(OC)c(C#N)c4)CC3)c2)s1
InChIInChI=1S/C25H27N3O2S/c1-29-23-11-10-19(12-21(23)14-26)18-8-6-17(7-9-18)15-27-22-5-3-4-20(13-22)24-16-28-25(30-2)31-24/h3-5,10-13,16-18,27H,6-9,15H2,1-2H3
InChIKeyKSYBNIBBFNMKRO-UHFFFAOYSA-N
MW433.58 g/mol
LogP6.08
Rot. Bonds7

About 2-methoxy-5-[4-[[3-(2-methoxy-1,3-thiazol-5-yl)anilino]methyl]cyclohexyl]benzonitrile

2-methoxy-5-[4-[[3-(2-methoxy-1,3-thiazol-5-yl)anilino]methyl]cyclohexyl]benzonitrile (PubChem CID 142430305) has the molecular formula C25H27N3O2S and a molecular weight of 433.58 g/mol. Its IUPAC name is 2-methoxy-5-[4-[[3-(2-methoxy-1,3-thiazol-5-yl)anilino]methyl]cyclohexyl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-5-[4-[[3-(2-methoxy-1,3-thiazol-5-yl)anilino]methyl]cyclohexyl]benzonitrile
PubChem CID142430305
Molecular FormulaC25H27N3O2S
Molecular Weight433.58 g/mol
Exact Mass433.18
IUPAC Name2-methoxy-5-[4-[[3-(2-methoxy-1,3-thiazol-5-yl)anilino]methyl]cyclohexyl]benzonitrile
SMILESCOc1ncc(-c2cccc(NCC3CCC(c4ccc(OC)c(C#N)c4)CC3)c2)s1
InChIInChI=1S/C25H27N3O2S/c1-29-23-11-10-19(12-21(23)14-26)18-8-6-17(7-9-18)15-27-22-5-3-4-20(13-22)24-16-28-25(30-2)31-24/h3-5,10-13,16-18,27H,6-9,15H2,1-2H3
InChIKeyKSYBNIBBFNMKRO-UHFFFAOYSA-N
XLogP6.08
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.58
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[4-[[3-(2-methoxy-1,3-thiazol-5-yl)anilino]methyl]cyclohexyl]benzonitrile?
The IUPAC name of 2-methoxy-5-[4-[[3-(2-methoxy-1,3-thiazol-5-yl)anilino]methyl]cyclohexyl]benzonitrile (CID 142430305) is 2-methoxy-5-[4-[[3-(2-methoxy-1,3-thiazol-5-yl)anilino]methyl]cyclohexyl]benzonitrile.
What is the SMILES notation for 2-methoxy-5-[4-[[3-(2-methoxy-1,3-thiazol-5-yl)anilino]methyl]cyclohexyl]benzonitrile?
The canonical SMILES for 2-methoxy-5-[4-[[3-(2-methoxy-1,3-thiazol-5-yl)anilino]methyl]cyclohexyl]benzonitrile is COc1ncc(-c2cccc(NCC3CCC(c4ccc(OC)c(C#N)c4)CC3)c2)s1.
What is the InChIKey of 2-methoxy-5-[4-[[3-(2-methoxy-1,3-thiazol-5-yl)anilino]methyl]cyclohexyl]benzonitrile?
The InChIKey is KSYBNIBBFNMKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2S/c1-29-23-11-10-19(12-21(23)14-26)18-8-6-17(7-9-18)15-27-22-5-3-4-20(13-22)24-16-28-25(30-2)31-24/h3-5,10-13,16-18,27H,6-9,15H2,1-2H3.
What are the key properties of 2-methoxy-5-[4-[[3-(2-methoxy-1,3-thiazol-5-yl)anilino]methyl]cyclohexyl]benzonitrile?
2-methoxy-5-[4-[[3-(2-methoxy-1,3-thiazol-5-yl)anilino]methyl]cyclohexyl]benzonitrile has a molecular weight of 433.58 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[4-[[3-(2-methoxy-1,3-thiazol-5-yl)anilino]methyl]cyclohexyl]benzonitrile is sourced from PubChem (CID 142430305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).